REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1fsq_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ SHLHMGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.367 175.328 0.065 0.000 0.993 3 H CA 0.000 56.063 56.048 0.025 0.000 1.023 3 H CB 0.000 29.765 29.762 0.005 0.000 1.292 4 H N 1.848 120.808 119.070 -0.183 0.000 2.505 4 H HA 0.111 12.036 4.556 12.280 0.000 0.351 4 H C 0.001 175.284 175.328 -0.076 0.000 1.151 4 H CA -0.369 55.592 56.048 -0.144 0.000 1.339 4 H CB 0.699 30.285 29.762 -0.293 0.000 1.483 4 H HN 0.638 nan 8.280 nan 0.000 0.558 5 W N 3.619 124.710 121.300 -0.349 0.000 2.187 5 W HA 0.383 12.406 4.660 12.273 0.000 0.348 5 W C -0.725 175.787 176.519 -0.010 0.000 1.282 5 W CA 0.120 57.359 57.345 -0.176 0.000 1.271 5 W CB -0.188 28.964 29.460 -0.513 0.000 1.170 5 W HN 0.683 nan 8.180 nan 0.000 0.583 6 G N 1.445 110.441 108.800 0.328 0.000 2.635 6 G HA2 0.356 11.687 3.960 12.284 0.000 0.194 6 G HA3 0.356 11.687 3.960 12.284 0.000 0.194 6 G C -1.717 173.127 174.900 -0.094 0.000 1.198 6 G CA -0.673 44.419 45.100 -0.012 0.000 0.972 6 G HN 0.470 nan 8.290 nan 0.000 0.520 7 Y N 0.868 121.222 120.300 0.090 0.000 2.675 7 Y HA 0.471 12.389 4.550 12.279 0.000 0.248 7 Y C 1.473 177.360 175.900 -0.021 0.000 1.161 7 Y CA -0.212 57.922 58.100 0.057 0.000 1.203 7 Y CB 1.027 39.511 38.460 0.039 0.000 1.262 7 Y HN 0.666 nan 8.280 nan 0.000 0.544 8 G N 0.071 108.916 108.800 0.076 0.000 2.563 8 G HA2 0.147 11.477 3.960 12.284 0.000 0.283 8 G HA3 0.147 11.477 3.960 12.284 0.000 0.283 8 G C 0.799 175.706 174.900 0.013 0.000 1.309 8 G CA -0.317 44.815 45.100 0.054 0.000 1.022 8 G HN 0.077 nan 8.290 nan 0.000 0.501 9 K N -1.127 119.238 120.400 -0.060 0.000 2.148 9 K HA -0.055 11.636 4.320 12.284 0.000 0.204 9 K C 1.864 178.315 176.600 -0.248 0.000 1.050 9 K CA 1.593 57.763 56.287 -0.195 0.000 0.942 9 K CB -0.250 32.033 32.500 -0.363 0.000 0.724 9 K HN 0.642 nan 8.250 nan 0.000 0.446 10 H N -1.467 117.586 119.070 -0.028 0.000 2.622 10 H HA 0.182 12.109 4.556 12.284 0.000 0.269 10 H C 0.176 175.176 175.328 -0.547 0.000 0.977 10 H CA 0.555 56.445 56.048 -0.264 0.000 1.179 10 H CB 0.344 29.995 29.762 -0.185 0.000 1.458 10 H HN 0.311 nan 8.280 nan 0.000 0.531 11 N N -0.379 118.262 118.700 -0.099 0.000 2.167 11 N HA 0.098 12.209 4.740 12.284 0.000 0.234 11 N C 0.655 176.333 175.510 0.280 0.000 1.312 11 N CA 0.163 53.247 53.050 0.057 0.000 0.861 11 N CB 0.023 38.611 38.487 0.167 0.000 1.217 11 N HN 0.146 nan 8.380 nan 0.000 0.504 12 G N 1.311 110.235 108.800 0.206 0.000 2.588 12 G HA2 0.320 11.651 3.960 12.284 0.000 0.278 12 G HA3 0.320 11.651 3.960 12.284 0.000 0.278 12 G C -1.454 173.117 174.900 -0.549 0.000 1.307 12 G CA -1.120 43.974 45.100 -0.009 0.000 1.016 12 G HN -0.094 nan 8.290 nan 0.000 0.503 13 P HA -0.211 nan 4.420 nan 0.000 0.218 13 P C 1.773 178.598 177.300 -0.793 0.000 1.152 13 P CA 1.819 63.846 63.100 -1.787 0.000 0.857 13 P CB 0.104 31.134 31.700 -1.118 0.000 0.787 14 E N -1.489 118.441 120.200 -0.450 0.000 2.409 14 E HA -0.215 11.505 4.350 12.284 0.000 0.198 14 E C 1.386 177.873 176.600 -0.188 0.000 1.024 14 E CA 1.253 57.475 56.400 -0.296 0.000 0.861 14 E CB -0.878 28.628 29.700 -0.323 0.000 0.788 14 E HN 0.455 nan 8.360 nan 0.000 0.521 15 H N -1.006 118.068 119.070 0.007 0.000 2.476 15 H HA 0.019 11.944 4.556 12.282 0.000 0.292 15 H C 1.405 176.890 175.328 0.262 0.000 1.019 15 H CA 0.534 56.677 56.048 0.158 0.000 1.330 15 H CB -0.197 29.656 29.762 0.152 0.000 1.451 15 H HN 0.176 nan 8.280 nan 0.000 0.535 16 W N 2.152 123.571 121.300 0.198 0.000 2.255 16 W HA -0.259 11.762 4.660 12.268 0.000 0.318 16 W C 2.598 179.213 176.519 0.160 0.000 1.277 16 W CA 1.762 59.197 57.345 0.150 0.000 1.286 16 W CB -1.583 27.894 29.460 0.028 0.000 1.132 16 W HN 0.605 nan 8.180 nan 0.000 0.504 17 H N -0.831 118.417 119.070 0.298 0.000 2.460 17 H HA -0.102 11.823 4.556 12.282 0.000 0.297 17 H C 1.905 177.311 175.328 0.129 0.000 1.103 17 H CA 2.138 58.296 56.048 0.183 0.000 1.292 17 H CB -0.674 29.144 29.762 0.095 0.000 1.376 17 H HN 0.109 nan 8.280 nan 0.000 0.531 18 K N -0.055 120.026 120.400 -0.532 0.000 2.097 18 K HA -0.091 11.599 4.320 12.284 0.000 0.205 18 K C 1.217 177.701 176.600 -0.194 0.000 1.050 18 K CA 1.395 57.440 56.287 -0.404 0.000 0.938 18 K CB 0.210 32.511 32.500 -0.332 0.000 0.718 18 K HN 0.470 nan 8.250 nan 0.000 0.442 19 D N -0.919 119.388 120.400 -0.154 0.000 2.366 19 D HA 0.036 12.047 4.640 12.284 0.000 0.205 19 D C -0.415 175.424 176.300 -0.768 0.000 1.022 19 D CA 0.661 54.415 54.000 -0.410 0.000 0.868 19 D CB 0.519 41.073 40.800 -0.411 0.000 0.953 19 D HN 0.027 nan 8.370 nan 0.000 0.514 20 F N 0.096 120.022 119.950 -0.039 0.000 2.824 20 F HA 0.279 12.184 4.527 12.298 0.000 0.375 20 F C -1.912 173.903 175.800 0.026 0.000 1.190 20 F CA -1.887 56.093 58.000 -0.034 0.000 1.180 20 F CB 2.001 40.947 39.000 -0.091 0.000 1.477 20 F HN -0.270 nan 8.300 nan 0.000 0.542 21 P HA -0.219 nan 4.420 nan 0.000 0.218 21 P C 1.989 179.373 177.300 0.140 0.000 1.146 21 P CA 1.113 64.288 63.100 0.125 0.000 0.813 21 P CB 0.391 32.130 31.700 0.065 0.000 0.778 22 I N -0.207 120.447 120.570 0.141 0.000 2.657 22 I HA -0.182 11.358 4.170 12.284 0.000 0.261 22 I C 1.942 178.131 176.117 0.121 0.000 1.212 22 I CA 0.607 61.974 61.300 0.112 0.000 1.453 22 I CB -1.068 36.989 38.000 0.096 0.000 1.092 22 I HN -0.146 nan 8.210 nan 0.000 0.452 23 A N -0.106 122.816 122.820 0.170 0.000 2.032 23 A HA -0.206 11.484 4.320 12.284 0.000 0.221 23 A C 1.905 179.559 177.584 0.117 0.000 1.165 23 A CA 1.531 53.675 52.037 0.178 0.000 0.645 23 A CB -0.488 18.682 19.000 0.283 0.000 0.807 23 A HN 0.471 nan 8.150 nan 0.000 0.453 24 K N 0.099 120.558 120.400 0.099 0.000 2.681 24 K HA 0.223 11.913 4.320 12.284 0.000 0.211 24 K C 0.826 177.454 176.600 0.045 0.000 1.075 24 K CA 0.304 56.619 56.287 0.046 0.000 1.141 24 K CB 0.400 32.913 32.500 0.022 0.000 0.896 24 K HN 0.355 nan 8.250 nan 0.000 0.470 25 G N 1.136 109.972 108.800 0.060 0.000 2.570 25 G HA2 -0.025 11.305 3.960 12.284 0.000 0.276 25 G HA3 -0.025 11.305 3.960 12.284 0.000 0.276 25 G C 0.602 175.531 174.900 0.049 0.000 1.346 25 G CA -0.235 44.898 45.100 0.056 0.000 1.034 25 G HN 0.091 nan 8.290 nan 0.000 0.512 26 E N -0.674 119.557 120.200 0.052 0.000 2.452 26 E HA 0.053 11.774 4.350 12.284 0.000 0.197 26 E C 1.332 177.976 176.600 0.074 0.000 1.022 26 E CA 0.236 56.667 56.400 0.051 0.000 0.890 26 E CB 0.654 30.381 29.700 0.045 0.000 0.918 26 E HN 0.384 nan 8.360 nan 0.000 0.496 27 R N 1.158 121.714 120.500 0.093 0.000 2.816 27 R HA 0.191 11.901 4.340 12.284 0.000 0.382 27 R C -0.076 176.323 176.300 0.164 0.000 1.140 27 R CA -0.177 56.006 56.100 0.138 0.000 1.050 27 R CB 0.724 31.102 30.300 0.131 0.000 1.396 27 R HN -0.047 nan 8.270 nan 0.000 0.583 28 Q N 0.469 120.350 119.800 0.134 0.000 2.306 28 Q HA 0.347 12.058 4.340 12.284 0.000 0.241 28 Q C -0.192 175.897 176.000 0.149 0.000 0.948 28 Q CA 0.189 56.071 55.803 0.132 0.000 0.886 28 Q CB 2.068 30.858 28.738 0.087 0.000 1.227 28 Q HN 0.076 nan 8.270 nan 0.000 0.457 29 S N 2.037 117.818 115.700 0.135 0.000 2.599 29 S HA 0.655 12.496 4.470 12.284 0.000 0.294 29 S C -2.369 172.192 174.600 -0.065 0.000 1.094 29 S CA -1.141 57.070 58.200 0.019 0.000 0.931 29 S CB 2.099 65.302 63.200 0.006 0.000 1.093 29 S HN 0.438 nan 8.310 nan 0.000 0.488 30 P HA 0.515 nan 4.420 nan 0.000 0.282 30 P C -0.961 176.134 177.300 -0.342 0.000 1.287 30 P CA -0.465 62.257 63.100 -0.630 0.000 0.792 30 P CB 0.557 31.711 31.700 -0.909 0.000 1.163 31 V N -4.331 115.366 119.914 -0.361 0.000 3.130 31 V HA 0.561 12.052 4.120 12.284 0.000 0.310 31 V C -0.869 175.120 176.094 -0.174 0.000 1.158 31 V CA -1.132 61.017 62.300 -0.252 0.000 1.029 31 V CB 1.513 33.102 31.823 -0.390 0.000 1.057 31 V HN 0.456 nan 8.190 nan 0.000 0.436 32 D N 0.947 121.246 120.400 -0.168 0.000 2.264 32 D HA 0.455 12.466 4.640 12.284 0.000 0.250 32 D C -0.407 175.757 176.300 -0.227 0.000 1.113 32 D CA -0.180 53.730 54.000 -0.151 0.000 0.871 32 D CB 1.060 41.776 40.800 -0.140 0.000 1.167 32 D HN 0.644 nan 8.370 nan 0.000 0.447 33 I N 3.376 123.789 120.570 -0.262 0.000 2.291 33 I HA 0.127 11.668 4.170 12.284 0.000 0.292 33 I C -0.077 175.786 176.117 -0.424 0.000 1.064 33 I CA -0.387 60.653 61.300 -0.434 0.000 1.269 33 I CB 0.875 38.450 38.000 -0.708 0.000 1.418 33 I HN 0.429 nan 8.210 nan 0.000 0.485 34 D N 4.231 124.399 120.400 -0.387 0.000 2.380 34 D HA 0.067 12.078 4.640 12.284 0.000 0.230 34 D C 1.472 177.542 176.300 -0.382 0.000 1.154 34 D CA -0.292 53.436 54.000 -0.453 0.000 0.859 34 D CB 1.040 41.558 40.800 -0.469 0.000 1.045 34 D HN 0.636 nan 8.370 nan 0.000 0.495 35 T N 1.111 115.524 114.554 -0.235 0.000 3.007 35 T HA -0.195 11.526 4.350 12.284 0.000 0.270 35 T C 1.329 176.142 174.700 0.188 0.000 1.107 35 T CA 0.848 62.982 62.100 0.057 0.000 1.118 35 T CB -0.301 68.715 68.868 0.246 0.000 0.889 35 T HN 0.479 nan 8.240 nan 0.000 0.506 36 H N 0.875 119.947 119.070 0.004 0.000 2.502 36 H HA 0.189 12.116 4.556 12.286 0.000 0.283 36 H C 1.959 177.289 175.328 0.004 0.000 1.015 36 H CA 1.107 57.162 56.048 0.011 0.000 1.298 36 H CB -0.956 28.805 29.762 -0.001 0.000 1.411 36 H HN 0.435 nan 8.280 nan 0.000 0.556 37 T N 0.183 114.726 114.554 -0.019 0.000 3.042 37 T HA 0.328 12.048 4.350 12.284 0.000 0.245 37 T C 1.254 175.943 174.700 -0.018 0.000 1.029 37 T CA 0.404 62.485 62.100 -0.032 0.000 1.120 37 T CB -0.108 68.701 68.868 -0.098 0.000 0.917 37 T HN 0.470 nan 8.240 nan 0.000 0.467 38 A N 2.269 125.068 122.820 -0.034 0.000 2.561 38 A HA 0.299 11.990 4.320 12.284 0.000 0.234 38 A C 0.342 177.960 177.584 0.057 0.000 1.055 38 A CA 0.528 52.574 52.037 0.016 0.000 0.756 38 A CB 0.121 19.145 19.000 0.041 0.000 0.986 38 A HN 0.193 nan 8.150 nan 0.000 0.505 39 K N 1.182 121.611 120.400 0.048 0.000 2.378 39 K HA 0.253 11.944 4.320 12.284 0.000 0.252 39 K C -1.291 175.312 176.600 0.004 0.000 0.931 39 K CA -0.603 55.705 56.287 0.035 0.000 0.794 39 K CB 1.804 34.317 32.500 0.022 0.000 1.181 39 K HN 0.715 nan 8.250 nan 0.000 0.425 40 Y N 2.203 122.439 120.300 -0.107 0.000 2.511 40 Y HA -0.005 11.915 4.550 12.283 0.000 0.332 40 Y C -0.296 175.547 175.900 -0.094 0.000 1.177 40 Y CA 0.260 58.264 58.100 -0.160 0.000 1.422 40 Y CB 0.534 38.905 38.460 -0.149 0.000 1.271 40 Y HN 0.431 nan 8.280 nan 0.000 0.550 41 D N 8.144 127.996 120.400 -0.914 0.000 2.462 41 D HA 0.322 12.332 4.640 12.284 0.000 0.245 41 D C -2.194 173.567 176.300 -0.897 0.000 1.122 41 D CA -2.501 51.082 54.000 -0.694 0.000 0.864 41 D CB 1.897 42.505 40.800 -0.319 0.000 1.098 41 D HN 0.325 nan 8.370 nan 0.000 0.541 42 P HA -0.107 nan 4.420 nan 0.000 0.219 42 P C 1.366 178.560 177.300 -0.176 0.000 1.150 42 P CA 0.797 63.682 63.100 -0.357 0.000 0.814 42 P CB 0.165 31.806 31.700 -0.098 0.000 0.787 43 S N -0.797 114.808 115.700 -0.159 0.000 2.442 43 S HA -0.102 11.739 4.470 12.284 0.000 0.236 43 S C 0.877 175.439 174.600 -0.064 0.000 1.007 43 S CA 0.424 58.574 58.200 -0.083 0.000 0.965 43 S CB -1.491 61.670 63.200 -0.066 0.000 0.773 43 S HN 0.041 nan 8.310 nan 0.000 0.504 44 L N 2.458 123.627 121.223 -0.091 0.000 2.455 44 L HA 0.228 11.938 4.340 12.284 0.000 0.272 44 L C 0.489 177.362 176.870 0.004 0.000 1.174 44 L CA -0.391 54.433 54.840 -0.027 0.000 0.869 44 L CB 0.386 42.431 42.059 -0.023 0.000 1.130 44 L HN 0.136 nan 8.230 nan 0.000 0.474 45 K N 3.615 124.030 120.400 0.024 0.000 2.098 45 K HA 0.424 12.115 4.320 12.284 0.000 0.244 45 K C -2.252 174.379 176.600 0.050 0.000 1.014 45 K CA -2.240 54.062 56.287 0.025 0.000 0.917 45 K CB -0.108 32.398 32.500 0.009 0.000 1.072 45 K HN 0.197 nan 8.250 nan 0.000 0.477 46 P HA 0.020 nan 4.420 nan 0.000 0.265 46 P C -0.135 177.182 177.300 0.028 0.000 1.193 46 P CA -0.064 63.063 63.100 0.045 0.000 0.765 46 P CB 0.402 32.113 31.700 0.018 0.000 0.823 47 L N 2.704 123.959 121.223 0.054 0.000 2.367 47 L HA 0.200 11.910 4.340 12.284 0.000 0.275 47 L C 0.317 177.131 176.870 -0.093 0.000 1.129 47 L CA 0.326 55.138 54.840 -0.047 0.000 0.839 47 L CB 0.655 42.674 42.059 -0.067 0.000 1.133 47 L HN 0.359 nan 8.230 nan 0.000 0.453 48 S N 4.182 119.796 115.700 -0.143 0.000 2.566 48 S HA 0.440 12.281 4.470 12.284 0.000 0.324 48 S C -0.664 173.795 174.600 -0.234 0.000 1.081 48 S CA -0.607 57.502 58.200 -0.151 0.000 1.105 48 S CB 0.953 64.086 63.200 -0.111 0.000 0.981 48 S HN 0.374 nan 8.310 nan 0.000 0.464 49 V N 5.631 125.372 119.914 -0.288 0.000 2.239 49 V HA 0.331 11.822 4.120 12.284 0.000 0.267 49 V C -0.108 175.717 176.094 -0.450 0.000 1.056 49 V CA -0.651 61.352 62.300 -0.496 0.000 0.830 49 V CB 0.710 32.166 31.823 -0.611 0.000 1.090 49 V HN 0.898 nan 8.190 nan 0.000 0.459 50 S N 4.514 120.039 115.700 -0.291 0.000 2.642 50 S HA 0.386 12.226 4.470 12.284 0.000 0.309 50 S C 0.076 174.705 174.600 0.048 0.000 1.125 50 S CA -0.434 57.696 58.200 -0.117 0.000 1.055 50 S CB -0.031 63.134 63.200 -0.058 0.000 1.157 50 S HN 0.605 nan 8.310 nan 0.000 0.513 51 Y N 1.841 122.111 120.300 -0.050 0.000 2.507 51 Y HA 0.095 12.008 4.550 12.272 0.000 0.254 51 Y C 1.653 177.531 175.900 -0.037 0.000 1.171 51 Y CA -1.501 56.566 58.100 -0.055 0.000 1.238 51 Y CB -0.459 37.964 38.460 -0.063 0.000 1.148 51 Y HN 0.549 nan 8.280 nan 0.000 0.525 52 D N -0.378 120.091 120.400 0.115 0.000 2.106 52 D HA -0.217 11.793 4.640 12.284 0.000 0.191 52 D C 1.327 177.661 176.300 0.057 0.000 0.997 52 D CA 1.396 55.436 54.000 0.066 0.000 0.834 52 D CB -0.241 40.580 40.800 0.035 0.000 0.956 52 D HN 0.126 nan 8.370 nan 0.000 0.448 53 Q N 0.549 120.381 119.800 0.053 0.000 2.482 53 Q HA 0.293 12.004 4.340 12.284 0.000 0.209 53 Q C 0.292 176.320 176.000 0.047 0.000 0.961 53 Q CA 0.166 55.995 55.803 0.043 0.000 0.945 53 Q CB -0.374 28.384 28.738 0.034 0.000 1.012 53 Q HN 0.468 nan 8.270 nan 0.000 0.515 54 A N 0.758 123.603 122.820 0.042 0.000 2.613 54 A HA 0.144 11.835 4.320 12.284 0.000 0.230 54 A C 0.010 177.651 177.584 0.094 0.000 1.051 54 A CA 0.728 52.771 52.037 0.010 0.000 0.754 54 A CB 0.251 19.201 19.000 -0.084 0.000 0.979 54 A HN 0.165 nan 8.150 nan 0.000 0.510 55 T N 1.704 116.362 114.554 0.173 0.000 3.348 55 T HA 0.414 12.135 4.350 12.284 0.000 0.328 55 T C -0.146 174.769 174.700 0.359 0.000 0.913 55 T CA 0.066 62.298 62.100 0.220 0.000 1.043 55 T CB 0.675 69.625 68.868 0.138 0.000 1.021 55 T HN 1.153 nan 8.240 nan 0.000 0.461 56 S N 3.052 118.987 115.700 0.392 0.000 2.592 56 S HA 0.594 12.435 4.470 12.284 0.000 0.271 56 S C 0.881 175.527 174.600 0.075 0.000 1.326 56 S CA -0.739 57.579 58.200 0.198 0.000 1.024 56 S CB 0.877 64.210 63.200 0.220 0.000 0.921 56 S HN 0.568 nan 8.310 nan 0.000 0.527 57 L N 0.703 121.891 121.223 -0.058 0.000 2.515 57 L HA 0.425 12.136 4.340 12.284 0.000 0.202 57 L C 1.055 177.911 176.870 -0.023 0.000 1.056 57 L CA -0.073 54.754 54.840 -0.022 0.000 0.847 57 L CB -0.005 42.032 42.059 -0.036 0.000 1.131 57 L HN 0.856 nan 8.230 nan 0.000 0.484 58 R N 0.637 121.075 120.500 -0.103 0.000 2.728 58 R HA 0.517 12.228 4.340 12.284 0.000 0.274 58 R C -1.463 174.704 176.300 -0.222 0.000 1.030 58 R CA -0.775 55.279 56.100 -0.076 0.000 0.876 58 R CB 1.581 31.839 30.300 -0.071 0.000 1.259 58 R HN 0.055 nan 8.270 nan 0.000 0.468 59 I N -0.543 119.909 120.570 -0.196 0.000 2.562 59 I HA 0.804 12.344 4.170 12.284 0.000 0.301 59 I C -0.898 175.067 176.117 -0.254 0.000 1.003 59 I CA -1.377 59.708 61.300 -0.357 0.000 1.127 59 I CB 1.868 39.675 38.000 -0.321 0.000 1.304 59 I HN 0.682 nan 8.210 nan 0.000 0.446 60 L N 1.810 122.840 121.223 -0.323 0.000 2.622 60 L HA 0.616 12.326 4.340 12.284 0.000 0.258 60 L C -1.320 175.447 176.870 -0.171 0.000 0.996 60 L CA -0.732 53.992 54.840 -0.194 0.000 0.858 60 L CB 1.693 43.654 42.059 -0.163 0.000 1.449 60 L HN 0.655 nan 8.230 nan 0.000 0.411 61 N N 1.572 120.219 118.700 -0.090 0.000 2.511 61 N HA 0.277 12.387 4.740 12.284 0.000 0.249 61 N C -0.502 174.968 175.510 -0.067 0.000 0.971 61 N CA -0.369 52.651 53.050 -0.049 0.000 0.938 61 N CB 0.946 39.421 38.487 -0.021 0.000 1.131 61 N HN 0.874 nan 8.380 nan 0.000 0.505 62 N N 2.996 121.660 118.700 -0.060 0.000 2.268 62 N HA 0.139 12.249 4.740 12.284 0.000 0.204 62 N C 0.997 176.374 175.510 -0.223 0.000 1.124 62 N CA 0.360 53.359 53.050 -0.085 0.000 0.838 62 N CB -0.098 38.389 38.487 0.001 0.000 0.994 62 N HN 0.662 nan 8.380 nan 0.000 0.489 63 G N -0.331 108.366 108.800 -0.172 0.000 2.179 63 G HA2 -0.338 10.992 3.960 12.284 0.000 0.260 63 G HA3 -0.338 10.992 3.960 12.284 0.000 0.260 63 G C 0.520 175.292 174.900 -0.214 0.000 0.977 63 G CA 0.773 45.734 45.100 -0.231 0.000 0.641 63 G HN 0.632 nan 8.290 nan 0.000 0.533 64 H N -0.494 118.688 119.070 0.185 0.000 3.091 64 H HA 0.646 12.571 4.556 12.282 0.000 0.249 64 H C 1.021 176.576 175.328 0.377 0.000 0.985 64 H CA 0.845 57.082 56.048 0.315 0.000 1.177 64 H CB 1.112 31.004 29.762 0.217 0.000 1.456 64 H HN 1.102 nan 8.280 nan 0.000 0.467 65 A N 0.366 123.366 122.820 0.299 0.000 2.549 65 A HA 0.301 11.991 4.320 12.284 0.000 0.291 65 A C -1.840 175.837 177.584 0.156 0.000 1.034 65 A CA -0.911 51.250 52.037 0.207 0.000 0.655 65 A CB -0.088 19.003 19.000 0.151 0.000 1.299 65 A HN 0.157 nan 8.150 nan 0.000 0.427 66 F N 2.396 122.378 119.950 0.053 0.000 2.495 66 F HA 0.544 12.428 4.527 12.260 0.000 0.365 66 F C 0.048 175.859 175.800 0.019 0.000 1.090 66 F CA 0.289 58.318 58.000 0.048 0.000 1.235 66 F CB 0.423 39.516 39.000 0.154 0.000 1.119 66 F HN 0.536 nan 8.300 nan 0.000 0.562 67 N N 4.203 122.357 118.700 -0.910 0.000 2.262 67 N HA 0.588 12.698 4.740 12.284 0.000 0.295 67 N C -1.816 173.066 175.510 -1.047 0.000 1.161 67 N CA -0.600 51.986 53.050 -0.772 0.000 0.767 67 N CB 2.583 40.861 38.487 -0.348 0.000 1.499 67 N HN 0.560 nan 8.380 nan 0.000 0.476 68 V N 0.315 119.741 119.914 -0.814 0.000 2.623 68 V HA 0.466 11.957 4.120 12.284 0.000 0.304 68 V C -1.023 174.630 176.094 -0.735 0.000 1.054 68 V CA -0.535 61.246 62.300 -0.865 0.000 0.882 68 V CB 1.862 32.952 31.823 -1.221 0.000 1.002 68 V HN 0.619 nan 8.190 nan 0.000 0.424 69 E N 5.138 124.963 120.200 -0.624 0.000 2.204 69 E HA 0.600 12.321 4.350 12.284 0.000 0.276 69 E C -1.485 174.785 176.600 -0.550 0.000 0.974 69 E CA -0.349 55.783 56.400 -0.447 0.000 0.815 69 E CB 2.153 31.708 29.700 -0.243 0.000 1.119 69 E HN 0.684 nan 8.360 nan 0.000 0.393 70 F N 0.567 120.485 119.950 -0.053 0.000 2.556 70 F HA 0.186 12.070 4.527 12.262 0.000 0.327 70 F C 0.319 176.126 175.800 0.012 0.000 1.059 70 F CA -1.110 56.883 58.000 -0.010 0.000 0.953 70 F CB 1.180 40.165 39.000 -0.024 0.000 1.227 70 F HN 0.326 nan 8.300 nan 0.000 0.478 71 D N 1.232 121.775 120.400 0.238 0.000 2.336 71 D HA 0.076 12.086 4.640 12.284 0.000 0.249 71 D C -0.156 176.242 176.300 0.163 0.000 1.213 71 D CA -0.348 53.746 54.000 0.157 0.000 0.870 71 D CB 0.393 41.266 40.800 0.121 0.000 1.076 71 D HN 0.500 nan 8.370 nan 0.000 0.483 72 D N 1.593 122.106 120.400 0.188 0.000 2.615 72 D HA -0.039 11.971 4.640 12.284 0.000 0.236 72 D C 0.818 177.253 176.300 0.226 0.000 1.233 72 D CA -0.189 53.935 54.000 0.207 0.000 0.829 72 D CB -0.224 40.805 40.800 0.381 0.000 1.024 72 D HN 0.255 nan 8.370 nan 0.000 0.490 73 S N -1.002 114.794 115.700 0.161 0.000 2.461 73 S HA -0.002 11.838 4.470 12.284 0.000 0.228 73 S C 0.768 175.427 174.600 0.099 0.000 1.005 73 S CA 0.246 58.533 58.200 0.145 0.000 0.942 73 S CB 0.017 63.280 63.200 0.105 0.000 0.776 73 S HN 0.236 nan 8.310 nan 0.000 0.514 74 Q N -0.018 119.819 119.800 0.061 0.000 2.544 74 Q HA 0.431 12.141 4.340 12.284 0.000 0.291 74 Q C -1.638 174.354 176.000 -0.014 0.000 1.068 74 Q CA -0.748 55.069 55.803 0.023 0.000 0.785 74 Q CB 1.312 30.066 28.738 0.027 0.000 1.481 74 Q HN -0.029 nan 8.270 nan 0.000 0.430 75 D N 1.293 121.672 120.400 -0.034 0.000 2.982 75 D HA 0.000 12.011 4.640 12.284 0.000 0.238 75 D C 0.383 176.671 176.300 -0.019 0.000 1.168 75 D CA 0.312 54.280 54.000 -0.054 0.000 0.947 75 D CB 0.120 40.883 40.800 -0.061 0.000 1.147 75 D HN 0.406 nan 8.370 nan 0.000 0.450 76 K N -0.278 120.121 120.400 -0.002 0.000 2.031 76 K HA 0.087 11.777 4.320 12.284 0.000 0.205 76 K C 0.842 177.460 176.600 0.030 0.000 1.049 76 K CA 0.494 56.791 56.287 0.017 0.000 0.939 76 K CB 0.364 32.881 32.500 0.029 0.000 0.717 76 K HN 0.036 nan 8.250 nan 0.000 0.438 77 A N 2.074 124.906 122.820 0.020 0.000 2.360 77 A HA 0.543 12.234 4.320 12.284 0.000 0.309 77 A C -0.488 177.176 177.584 0.133 0.000 1.311 77 A CA -0.754 51.334 52.037 0.085 0.000 0.805 77 A CB 0.715 19.640 19.000 -0.126 0.000 1.144 77 A HN 0.207 nan 8.150 nan 0.000 0.486 78 V N 0.412 120.415 119.914 0.148 0.000 3.126 78 V HA 0.931 12.422 4.120 12.284 0.000 0.314 78 V C -1.177 174.908 176.094 -0.017 0.000 1.138 78 V CA -1.079 61.266 62.300 0.074 0.000 1.034 78 V CB 1.822 33.629 31.823 -0.026 0.000 1.075 78 V HN 0.775 nan 8.190 nan 0.000 0.442 79 L N 1.839 122.988 121.223 -0.123 0.000 2.385 79 L HA 0.839 12.550 4.340 12.284 0.000 0.273 79 L C -0.363 176.410 176.870 -0.161 0.000 0.990 79 L CA -0.032 54.636 54.840 -0.286 0.000 0.821 79 L CB 1.652 43.331 42.059 -0.633 0.000 1.279 79 L HN 1.004 nan 8.230 nan 0.000 0.412 80 K N 2.438 122.737 120.400 -0.168 0.000 2.499 80 K HA 0.898 12.588 4.320 12.284 0.000 0.277 80 K C -0.279 176.249 176.600 -0.121 0.000 1.025 80 K CA -0.614 55.615 56.287 -0.097 0.000 0.900 80 K CB 1.603 34.066 32.500 -0.063 0.000 1.494 80 K HN 0.849 nan 8.250 nan 0.000 0.442 81 G N -0.020 108.735 108.800 -0.076 0.000 2.593 81 G HA2 0.094 11.424 3.960 12.284 0.000 0.237 81 G HA3 0.094 11.424 3.960 12.284 0.000 0.237 81 G C 0.548 175.403 174.900 -0.075 0.000 1.312 81 G CA 0.060 45.123 45.100 -0.062 0.000 0.896 81 G HN 1.384 nan 8.290 nan 0.000 0.574 82 G N -0.494 108.293 108.800 -0.022 0.000 2.651 82 G HA2 -0.089 11.241 3.960 12.284 0.000 0.315 82 G HA3 -0.089 11.241 3.960 12.284 0.000 0.315 82 G C -0.348 174.570 174.900 0.029 0.000 1.258 82 G CA 1.959 47.087 45.100 0.047 0.000 1.002 82 G HN 1.595 nan 8.290 nan 0.000 0.551 83 P HA 0.300 nan 4.420 nan 0.000 0.262 83 P C 0.576 177.847 177.300 -0.050 0.000 1.304 83 P CA 0.139 63.237 63.100 -0.003 0.000 0.859 83 P CB 0.007 31.723 31.700 0.026 0.000 1.310 84 L N 0.167 121.333 121.223 -0.094 0.000 2.375 84 L HA 0.387 12.097 4.340 12.284 0.000 0.271 84 L C 0.102 176.993 176.870 0.035 0.000 1.107 84 L CA -0.336 54.459 54.840 -0.075 0.000 0.806 84 L CB 0.362 42.300 42.059 -0.201 0.000 1.146 84 L HN -0.278 nan 8.230 nan 0.000 0.447 85 D N 1.702 122.178 120.400 0.126 0.000 2.414 85 D HA 0.578 12.588 4.640 12.284 0.000 0.232 85 D C 0.350 176.713 176.300 0.105 0.000 1.070 85 D CA 0.707 54.759 54.000 0.087 0.000 0.839 85 D CB 1.581 42.419 40.800 0.063 0.000 1.079 85 D HN 0.771 nan 8.370 nan 0.000 0.521 86 G N 2.081 110.904 108.800 0.038 0.000 2.587 86 G HA2 -0.150 11.180 3.960 12.284 0.000 0.212 86 G HA3 -0.150 11.180 3.960 12.284 0.000 0.212 86 G C -0.458 174.444 174.900 0.003 0.000 1.327 86 G CA -0.676 44.407 45.100 -0.028 0.000 0.898 86 G HN 0.466 nan 8.290 nan 0.000 0.551 87 T N 0.652 115.138 114.554 -0.113 0.000 2.824 87 T HA 0.618 12.339 4.350 12.284 0.000 0.280 87 T C -1.119 173.437 174.700 -0.239 0.000 0.995 87 T CA 0.048 62.088 62.100 -0.100 0.000 1.009 87 T CB 1.307 70.093 68.868 -0.137 0.000 0.955 87 T HN 0.503 nan 8.240 nan 0.000 0.452 88 Y N 1.642 121.837 120.300 -0.176 0.000 2.326 88 Y HA 0.442 12.364 4.550 12.287 0.000 0.331 88 Y C 0.663 176.457 175.900 -0.178 0.000 0.962 88 Y CA -0.976 57.024 58.100 -0.167 0.000 1.167 88 Y CB 1.212 39.600 38.460 -0.119 0.000 1.148 88 Y HN 0.375 nan 8.280 nan 0.000 0.463 89 R N 2.935 123.254 120.500 -0.302 0.000 2.265 89 R HA 0.311 12.022 4.340 12.284 0.000 0.314 89 R C -0.818 175.403 176.300 -0.132 0.000 1.053 89 R CA -0.987 54.908 56.100 -0.341 0.000 0.931 89 R CB 0.670 30.482 30.300 -0.814 0.000 1.024 89 R HN 0.612 nan 8.270 nan 0.000 0.457 90 L N 5.623 126.861 121.223 0.024 0.000 2.477 90 L HA 0.041 11.751 4.340 12.284 0.000 0.272 90 L C 0.461 177.301 176.870 -0.049 0.000 1.157 90 L CA 0.964 55.696 54.840 -0.180 0.000 0.889 90 L CB 0.486 42.302 42.059 -0.404 0.000 1.158 90 L HN 0.809 nan 8.230 nan 0.000 0.473 91 I N 2.561 123.164 120.570 0.056 0.000 3.971 91 I HA 0.178 11.719 4.170 12.284 0.000 0.303 91 I C -0.158 176.078 176.117 0.198 0.000 1.233 91 I CA 0.047 61.460 61.300 0.189 0.000 1.346 91 I CB 0.364 38.499 38.000 0.225 0.000 1.273 91 I HN 0.882 nan 8.210 nan 0.000 0.448 92 Q N -0.183 119.716 119.800 0.164 0.000 2.630 92 Q HA 0.542 12.253 4.340 12.284 0.000 0.295 92 Q C -1.121 175.000 176.000 0.202 0.000 0.944 92 Q CA -0.687 55.216 55.803 0.167 0.000 0.766 92 Q CB 1.683 30.413 28.738 -0.013 0.000 1.471 92 Q HN -0.031 nan 8.270 nan 0.000 0.416 93 S N 0.194 115.987 115.700 0.156 0.000 2.536 93 S HA 0.741 12.582 4.470 12.284 0.000 0.271 93 S C -1.776 172.860 174.600 0.061 0.000 1.134 93 S CA -0.496 57.781 58.200 0.128 0.000 0.897 93 S CB 0.876 64.226 63.200 0.250 0.000 1.094 93 S HN 0.836 nan 8.310 nan 0.000 0.473 94 H N 2.020 121.139 119.070 0.082 0.000 2.985 94 H HA 0.702 12.827 4.556 12.615 0.000 0.360 94 H C -1.803 173.566 175.328 0.069 0.000 1.221 94 H CA -0.983 55.082 56.048 0.028 0.000 1.121 94 H CB 1.147 30.907 29.762 -0.004 0.000 1.854 94 H HN 0.497 nan 8.280 nan 0.000 0.551 95 L N 2.080 123.402 121.223 0.166 0.000 2.333 95 L HA 0.303 12.014 4.340 12.284 0.000 0.280 95 L C -0.773 176.045 176.870 -0.087 0.000 1.004 95 L CA -0.361 54.475 54.840 -0.007 0.000 0.820 95 L CB 1.004 42.995 42.059 -0.113 0.000 1.247 95 L HN 0.607 nan 8.230 nan 0.000 0.416 96 H N 5.775 124.889 119.070 0.073 0.000 2.552 96 H HA 0.431 12.257 4.556 12.117 0.000 0.311 96 H C -0.691 174.691 175.328 0.091 0.000 1.071 96 H CA -0.366 55.770 56.048 0.147 0.000 1.307 96 H CB 1.696 31.560 29.762 0.169 0.000 1.416 96 H HN 0.594 nan 8.280 nan 0.000 0.464 97 M N 2.204 121.927 119.600 0.205 0.000 2.535 97 M HA 0.506 12.357 4.480 12.284 0.000 0.314 97 M C -0.285 176.160 176.300 0.242 0.000 1.153 97 M CA -0.470 54.914 55.300 0.140 0.000 0.924 97 M CB 1.981 34.614 32.600 0.055 0.000 1.710 97 M HN 0.536 nan 8.290 nan 0.000 0.451 98 G N 0.552 109.452 108.800 0.167 0.000 2.488 98 G HA2 0.489 11.819 3.960 12.284 0.000 0.318 98 G HA3 0.489 11.819 3.960 12.284 0.000 0.318 98 G C 0.106 175.111 174.900 0.176 0.000 1.188 98 G CA -0.174 45.064 45.100 0.229 0.000 0.944 98 G HN 0.934 nan 8.290 nan 0.000 0.495 99 S N -1.115 114.703 115.700 0.196 0.000 2.524 99 S HA 0.315 12.155 4.470 12.284 0.000 0.216 99 S C 0.580 175.240 174.600 0.100 0.000 0.987 99 S CA -0.097 58.184 58.200 0.134 0.000 0.909 99 S CB -0.202 63.084 63.200 0.143 0.000 0.781 99 S HN 0.311 nan 8.310 nan 0.000 0.521 100 L N 0.859 122.140 121.223 0.097 0.000 2.371 100 L HA 0.506 12.216 4.340 12.284 0.000 0.262 100 L C 0.021 176.912 176.870 0.035 0.000 1.006 100 L CA -0.895 53.981 54.840 0.061 0.000 0.818 100 L CB 1.711 43.807 42.059 0.060 0.000 1.354 100 L HN -0.176 nan 8.230 nan 0.000 0.415 101 D N 1.601 122.012 120.400 0.019 0.000 2.149 101 D HA -0.115 11.895 4.640 12.284 0.000 0.198 101 D C 1.793 178.074 176.300 -0.031 0.000 0.990 101 D CA 1.586 55.588 54.000 0.003 0.000 0.839 101 D CB 0.082 40.884 40.800 0.004 0.000 0.948 101 D HN 0.804 nan 8.370 nan 0.000 0.460 102 G N -0.203 108.572 108.800 -0.042 0.000 3.061 102 G HA2 -0.017 11.313 3.960 12.284 0.000 0.208 102 G HA3 -0.017 11.313 3.960 12.284 0.000 0.208 102 G C 0.314 175.134 174.900 -0.132 0.000 1.175 102 G CA 0.072 45.120 45.100 -0.088 0.000 0.812 102 G HN 0.376 nan 8.290 nan 0.000 0.523 103 Q N -3.491 116.231 119.800 -0.130 0.000 2.575 103 Q HA 0.574 12.284 4.340 12.284 0.000 0.290 103 Q C 0.074 175.893 176.000 -0.302 0.000 0.963 103 Q CA -0.480 55.158 55.803 -0.276 0.000 0.783 103 Q CB 1.353 29.995 28.738 -0.160 0.000 1.467 103 Q HN 0.434 nan 8.270 nan 0.000 0.402 104 G N 0.572 108.934 108.800 -0.729 0.000 3.110 104 G HA2 -0.175 11.156 3.960 12.284 0.000 0.205 104 G HA3 -0.175 11.156 3.960 12.284 0.000 0.205 104 G C 0.035 174.689 174.900 -0.410 0.000 1.019 104 G CA 0.069 44.868 45.100 -0.501 0.000 0.826 104 G HN 1.198 nan 8.290 nan 0.000 0.481 105 S N 0.505 116.011 115.700 -0.323 0.000 2.580 105 S HA 0.588 12.428 4.470 12.284 0.000 0.274 105 S C 0.887 175.436 174.600 -0.085 0.000 1.329 105 S CA 0.595 58.786 58.200 -0.015 0.000 1.036 105 S CB 2.068 65.406 63.200 0.230 0.000 0.919 105 S HN 0.345 nan 8.310 nan 0.000 0.515 106 E N 1.318 121.581 120.200 0.105 0.000 2.057 106 E HA 0.004 11.724 4.350 12.284 0.000 0.190 106 E C -0.027 176.578 176.600 0.007 0.000 0.969 106 E CA 0.681 57.123 56.400 0.069 0.000 0.812 106 E CB -0.185 29.504 29.700 -0.018 0.000 0.777 106 E HN 0.793 nan 8.360 nan 0.000 0.455 107 H N 0.374 119.553 119.070 0.181 0.000 2.607 107 H HA 0.147 12.046 4.556 12.238 0.000 0.367 107 H C 0.066 175.513 175.328 0.199 0.000 1.181 107 H CA 0.460 56.617 56.048 0.181 0.000 1.402 107 H CB 1.012 30.936 29.762 0.270 0.000 1.474 107 H HN 0.018 nan 8.280 nan 0.000 0.596 108 T N -1.247 113.406 114.554 0.166 0.000 2.906 108 T HA 0.583 12.303 4.350 12.284 0.000 0.295 108 T C -1.055 173.608 174.700 -0.062 0.000 1.061 108 T CA -1.028 61.062 62.100 -0.017 0.000 1.000 108 T CB 1.142 69.957 68.868 -0.088 0.000 1.103 108 T HN 0.276 nan 8.240 nan 0.000 0.486 109 V N 2.284 122.119 119.914 -0.132 0.000 2.326 109 V HA 0.398 11.889 4.120 12.284 0.000 0.281 109 V C -0.536 175.479 176.094 -0.132 0.000 1.015 109 V CA -0.659 61.547 62.300 -0.157 0.000 0.823 109 V CB 0.459 32.247 31.823 -0.058 0.000 1.009 109 V HN 1.108 nan 8.190 nan 0.000 0.436 110 D N 4.328 124.638 120.400 -0.149 0.000 2.723 110 D HA -0.181 11.830 4.640 12.284 0.000 0.236 110 D C 1.048 177.297 176.300 -0.085 0.000 1.138 110 D CA 1.125 55.072 54.000 -0.089 0.000 0.676 110 D CB -0.637 40.175 40.800 0.021 0.000 1.069 110 D HN 0.920 nan 8.370 nan 0.000 0.430 111 K N -3.279 117.053 120.400 -0.113 0.000 3.587 111 K HA -0.251 11.439 4.320 12.284 0.000 0.294 111 K C 0.614 177.130 176.600 -0.140 0.000 1.279 111 K CA 1.196 57.419 56.287 -0.106 0.000 1.004 111 K CB -0.882 31.573 32.500 -0.076 0.000 1.276 111 K HN 0.343 nan 8.250 nan 0.000 0.459 112 K N 2.971 123.267 120.400 -0.175 0.000 2.368 112 K HA 0.131 11.821 4.320 12.284 0.000 0.282 112 K C -0.266 176.125 176.600 -0.349 0.000 1.035 112 K CA 0.483 56.608 56.287 -0.270 0.000 0.973 112 K CB 0.534 32.841 32.500 -0.321 0.000 0.957 112 K HN 0.087 nan 8.250 nan 0.000 0.474 113 K N 3.136 123.313 120.400 -0.372 0.000 2.156 113 K HA 0.291 11.981 4.320 12.284 0.000 0.250 113 K C -0.678 175.644 176.600 -0.464 0.000 0.955 113 K CA -0.692 55.381 56.287 -0.358 0.000 0.855 113 K CB 1.053 33.342 32.500 -0.351 0.000 1.101 113 K HN 0.361 nan 8.250 nan 0.000 0.434 114 Y N -0.523 119.602 120.300 -0.292 0.000 2.596 114 Y HA 0.284 12.210 4.550 12.294 0.000 0.326 114 Y C 1.222 177.034 175.900 -0.147 0.000 1.167 114 Y CA -0.503 57.481 58.100 -0.194 0.000 1.246 114 Y CB 1.405 39.776 38.460 -0.148 0.000 1.347 114 Y HN 0.744 nan 8.280 nan 0.000 0.515 115 A N 0.688 123.566 122.820 0.097 0.000 2.067 115 A HA 0.398 12.088 4.320 12.284 0.000 0.219 115 A C 0.685 178.287 177.584 0.030 0.000 1.158 115 A CA 1.564 53.619 52.037 0.031 0.000 0.661 115 A CB -0.547 18.482 19.000 0.048 0.000 0.801 115 A HN 0.768 nan 8.150 nan 0.000 0.452 116 A N -1.743 121.124 122.820 0.080 0.000 2.540 116 A HA 0.654 12.345 4.320 12.284 0.000 0.291 116 A C -1.090 176.566 177.584 0.120 0.000 1.083 116 A CA -0.294 51.781 52.037 0.062 0.000 0.650 116 A CB 0.613 19.610 19.000 -0.006 0.000 1.292 116 A HN 0.186 nan 8.150 nan 0.000 0.435 117 E N 0.358 120.611 120.200 0.087 0.000 2.287 117 E HA 0.555 12.275 4.350 12.284 0.000 0.274 117 E C -1.881 174.669 176.600 -0.083 0.000 0.896 117 E CA -0.397 56.031 56.400 0.046 0.000 0.788 117 E CB 1.456 31.209 29.700 0.088 0.000 1.244 117 E HN 0.613 nan 8.360 nan 0.000 0.408 118 L N 3.730 124.910 121.223 -0.073 0.000 2.334 118 L HA 0.448 12.158 4.340 12.284 0.000 0.277 118 L C -0.518 176.358 176.870 0.011 0.000 1.075 118 L CA -0.353 54.458 54.840 -0.050 0.000 0.804 118 L CB 1.040 43.120 42.059 0.036 0.000 1.174 118 L HN 0.606 nan 8.230 nan 0.000 0.438 119 H N 3.793 122.855 119.070 -0.013 0.000 2.658 119 H HA 0.425 5.119 4.556 0.229 0.000 0.337 119 H C -1.136 174.122 175.328 -0.117 0.000 1.009 119 H CA -0.820 55.202 56.048 -0.044 0.000 1.231 119 H CB 1.676 31.382 29.762 -0.095 0.000 1.508 119 H HN 0.322 nan 8.280 nan 0.000 0.517 120 L N 4.490 125.790 121.223 0.128 0.000 2.276 120 L HA 0.291 12.002 4.340 12.284 0.000 0.286 120 L C -0.509 176.293 176.870 -0.112 0.000 1.024 120 L CA -0.706 54.147 54.840 0.021 0.000 0.826 120 L CB 1.303 43.425 42.059 0.105 0.000 1.211 120 L HN 0.361 nan 8.230 nan 0.000 0.422 121 V N 2.836 122.672 119.914 -0.130 0.000 2.432 121 V HA 0.326 11.816 4.120 12.284 0.000 0.275 121 V C -0.430 175.552 176.094 -0.186 0.000 1.043 121 V CA -0.549 61.720 62.300 -0.052 0.000 0.925 121 V CB 0.741 32.656 31.823 0.153 0.000 0.985 121 V HN 0.633 nan 8.190 nan 0.000 0.466 122 H N 3.415 122.594 119.070 0.182 0.000 2.690 122 H HA 0.633 12.556 4.556 12.279 0.000 0.368 122 H C -0.720 174.860 175.328 0.420 0.000 1.150 122 H CA -0.710 55.468 56.048 0.217 0.000 1.174 122 H CB 1.522 31.363 29.762 0.132 0.000 1.684 122 H HN 0.784 nan 8.280 nan 0.000 0.538 123 W N 1.111 122.656 121.300 0.408 0.000 2.689 123 W HA 0.428 12.450 4.660 12.271 0.000 0.340 123 W C -0.654 175.883 176.519 0.029 0.000 1.060 123 W CA -0.936 56.590 57.345 0.302 0.000 1.218 123 W CB 0.931 30.576 29.460 0.309 0.000 1.410 123 W HN 0.454 nan 8.180 nan 0.000 0.528 124 N N 3.251 121.947 118.700 -0.006 0.000 2.429 124 N HA -0.024 12.087 4.740 12.284 0.000 0.271 124 N C 0.645 176.078 175.510 -0.128 0.000 1.272 124 N CA 0.630 53.306 53.050 -0.623 0.000 0.921 124 N CB 0.777 38.940 38.487 -0.540 0.000 1.128 124 N HN 0.534 nan 8.380 nan 0.000 0.481 128 Y N 0.591 120.953 120.300 0.103 0.000 2.481 128 Y HA 0.355 12.273 4.550 12.281 0.000 0.247 128 Y C 1.596 177.545 175.900 0.082 0.000 1.151 128 Y CA 0.348 58.490 58.100 0.071 0.000 1.238 128 Y CB 1.265 39.742 38.460 0.030 0.000 1.179 128 Y HN 0.333 nan 8.280 nan 0.000 0.524 129 G N 0.310 109.306 108.800 0.327 0.000 2.300 129 G HA2 -0.338 10.992 3.960 12.284 0.000 0.267 129 G HA3 -0.338 10.992 3.960 12.284 0.000 0.267 129 G C 0.025 174.955 174.900 0.050 0.000 0.980 129 G CA 1.196 46.456 45.100 0.267 0.000 0.635 129 G HN 0.381 nan 8.290 nan 0.000 0.552 130 D N -2.605 117.625 120.400 -0.283 0.000 2.736 130 D HA 0.480 12.491 4.640 12.284 0.000 0.223 130 D C 0.485 176.180 176.300 -1.009 0.000 1.231 130 D CA -0.599 52.995 54.000 -0.676 0.000 0.818 130 D CB 0.760 41.391 40.800 -0.282 0.000 1.587 130 D HN -0.046 nan 8.370 nan 0.000 0.463 131 F N 2.054 121.202 119.950 -1.338 0.000 2.186 131 F HA 0.122 12.012 4.527 12.272 0.000 0.299 131 F C 1.839 177.381 175.800 -0.430 0.000 1.090 131 F CA 2.191 59.586 58.000 -1.009 0.000 1.307 131 F CB -0.064 38.475 39.000 -0.769 0.000 1.019 131 F HN 0.462 nan 8.300 nan 0.000 0.489 132 G N 0.221 108.818 108.800 -0.338 0.000 2.422 132 G HA2 -0.257 11.074 3.960 12.284 0.000 0.218 132 G HA3 -0.257 11.074 3.960 12.284 0.000 0.218 132 G C 1.657 176.354 174.900 -0.339 0.000 1.146 132 G CA 0.866 45.794 45.100 -0.287 0.000 0.769 132 G HN 0.372 nan 8.290 nan 0.000 0.547 133 K N 0.420 120.629 120.400 -0.319 0.000 2.243 133 K HA 0.309 12.000 4.320 12.284 0.000 0.201 133 K C 2.829 179.173 176.600 -0.426 0.000 1.051 133 K CA 0.656 56.768 56.287 -0.292 0.000 0.970 133 K CB -0.031 32.362 32.500 -0.179 0.000 0.755 133 K HN 0.232 nan 8.250 nan 0.000 0.465 134 A N 1.386 123.967 122.820 -0.398 0.000 1.898 134 A HA -0.126 11.564 4.320 12.284 0.000 0.216 134 A C 2.333 179.685 177.584 -0.386 0.000 1.181 134 A CA 1.690 53.527 52.037 -0.333 0.000 0.620 134 A CB -0.905 18.107 19.000 0.020 0.000 0.819 134 A HN 0.173 nan 8.150 nan 0.000 0.442 135 V N -2.104 117.513 119.914 -0.496 0.000 2.867 135 V HA -0.243 11.248 4.120 12.284 0.000 0.260 135 V C 1.597 177.528 176.094 -0.271 0.000 1.099 135 V CA 2.088 64.153 62.300 -0.393 0.000 1.122 135 V CB -1.301 30.228 31.823 -0.489 0.000 0.708 135 V HN 0.651 nan 8.190 nan 0.000 0.490 136 Q N 0.169 119.788 119.800 -0.301 0.000 2.365 136 Q HA 0.229 11.939 4.340 12.284 0.000 0.203 136 Q C 0.141 175.998 176.000 -0.239 0.000 0.929 136 Q CA 0.203 55.867 55.803 -0.231 0.000 0.948 136 Q CB 0.163 28.769 28.738 -0.219 0.000 1.043 136 Q HN 0.649 nan 8.270 nan 0.000 0.505 137 Q N -0.023 119.604 119.800 -0.289 0.000 2.377 137 Q HA 0.226 11.937 4.340 12.284 0.000 0.271 137 Q C -1.980 173.974 176.000 -0.077 0.000 1.077 137 Q CA -2.296 53.367 55.803 -0.233 0.000 0.820 137 Q CB 1.422 29.859 28.738 -0.501 0.000 1.347 137 Q HN -0.125 nan 8.270 nan 0.000 0.444 138 P HA -0.172 nan 4.420 nan 0.000 0.216 138 P C 0.350 177.695 177.300 0.075 0.000 1.150 138 P CA 1.594 64.714 63.100 0.034 0.000 0.843 138 P CB 0.281 32.008 31.700 0.045 0.000 0.787 139 D N -1.635 118.851 120.400 0.143 0.000 2.559 139 D HA 0.132 12.143 4.640 12.284 0.000 0.234 139 D C 1.559 178.082 176.300 0.372 0.000 1.226 139 D CA -0.323 53.815 54.000 0.229 0.000 0.830 139 D CB -1.003 39.934 40.800 0.229 0.000 1.028 139 D HN 0.061 nan 8.370 nan 0.000 0.492 140 G N 0.003 108.970 108.800 0.278 0.000 2.511 140 G HA2 0.149 11.479 3.960 12.284 0.000 0.217 140 G HA3 0.149 11.479 3.960 12.284 0.000 0.217 140 G C 0.300 175.424 174.900 0.372 0.000 1.133 140 G CA 0.342 45.636 45.100 0.323 0.000 0.792 140 G HN 0.225 nan 8.290 nan 0.000 0.539 141 L N -0.070 121.336 121.223 0.306 0.000 2.354 141 L HA 0.804 12.514 4.340 12.284 0.000 0.264 141 L C -0.411 176.500 176.870 0.069 0.000 1.008 141 L CA -1.146 53.861 54.840 0.277 0.000 0.819 141 L CB 2.222 44.340 42.059 0.097 0.000 1.339 141 L HN 0.015 nan 8.230 nan 0.000 0.420 142 A N 2.608 125.420 122.820 -0.013 0.000 2.357 142 A HA 0.783 12.473 4.320 12.284 0.000 0.295 142 A C -1.501 175.979 177.584 -0.174 0.000 1.121 142 A CA -0.483 51.337 52.037 -0.362 0.000 0.742 142 A CB 1.245 19.761 19.000 -0.807 0.000 1.181 142 A HN 0.347 nan 8.150 nan 0.000 0.454 143 V N 3.254 122.898 119.914 -0.449 0.000 2.448 143 V HA 0.426 11.917 4.120 12.284 0.000 0.295 143 V C -0.556 175.374 176.094 -0.272 0.000 1.025 143 V CA -0.581 61.462 62.300 -0.428 0.000 0.859 143 V CB 1.511 32.703 31.823 -1.052 0.000 0.988 143 V HN 0.815 nan 8.190 nan 0.000 0.431 144 L N 4.687 125.922 121.223 0.020 0.000 2.264 144 L HA 0.802 12.512 4.340 12.284 0.000 0.289 144 L C 0.563 177.560 176.870 0.211 0.000 1.044 144 L CA 0.429 55.321 54.840 0.086 0.000 0.807 144 L CB 0.977 43.124 42.059 0.147 0.000 1.192 144 L HN 0.736 nan 8.230 nan 0.000 0.425 145 G N 6.114 115.057 108.800 0.240 0.000 2.379 145 G HA2 0.651 11.981 3.960 12.284 0.000 0.327 145 G HA3 0.651 11.981 3.960 12.284 0.000 0.327 145 G C -1.009 173.869 174.900 -0.036 0.000 1.145 145 G CA -0.406 44.871 45.100 0.295 0.000 0.905 145 G HN 0.574 nan 8.290 nan 0.000 0.466 146 I N 1.717 122.245 120.570 -0.069 0.000 2.478 146 I HA 0.289 11.829 4.170 12.284 0.000 0.287 146 I C -0.859 175.144 176.117 -0.190 0.000 1.042 146 I CA -0.645 60.559 61.300 -0.160 0.000 1.067 146 I CB 1.961 39.952 38.000 -0.015 0.000 1.233 146 I HN 0.234 nan 8.210 nan 0.000 0.431 147 F N 6.174 126.046 119.950 -0.130 0.000 2.429 147 F HA 0.392 12.312 4.527 12.321 0.000 0.348 147 F C -0.018 175.650 175.800 -0.221 0.000 1.109 147 F CA -0.327 57.482 58.000 -0.319 0.000 1.232 147 F CB 0.541 38.957 39.000 -0.973 0.000 1.157 147 F HN 0.154 nan 8.300 nan 0.000 0.564 148 L N 3.781 125.064 121.223 0.101 0.000 2.346 148 L HA 0.511 12.221 4.340 12.284 0.000 0.276 148 L C -0.335 176.639 176.870 0.173 0.000 1.006 148 L CA -0.695 54.200 54.840 0.092 0.000 0.817 148 L CB 1.867 43.952 42.059 0.044 0.000 1.272 148 L HN 0.607 nan 8.230 nan 0.000 0.421 149 K N 1.879 122.376 120.400 0.162 0.000 2.443 149 K HA 0.824 12.515 4.320 12.284 0.000 0.251 149 K C -0.814 175.844 176.600 0.098 0.000 0.972 149 K CA -0.918 55.473 56.287 0.173 0.000 0.833 149 K CB 2.389 35.023 32.500 0.222 0.000 1.317 149 K HN 0.311 nan 8.250 nan 0.000 0.441 150 V N -1.077 118.880 119.914 0.072 0.000 2.785 150 V HA 0.820 12.311 4.120 12.284 0.000 0.300 150 V C 0.220 176.343 176.094 0.047 0.000 1.062 150 V CA 1.089 63.422 62.300 0.054 0.000 1.029 150 V CB 0.464 32.312 31.823 0.043 0.000 1.024 150 V HN 1.183 nan 8.190 nan 0.000 0.477 151 G N 2.867 111.693 108.800 0.043 0.000 2.579 151 G HA2 0.166 11.497 3.960 12.284 0.000 0.080 151 G HA3 0.166 11.497 3.960 12.284 0.000 0.080 151 G C -0.230 174.690 174.900 0.034 0.000 1.040 151 G CA -0.038 45.083 45.100 0.036 0.000 1.118 151 G HN 1.021 nan 8.290 nan 0.000 0.485 152 S N 0.901 116.620 115.700 0.032 0.000 2.568 152 S HA 0.529 12.369 4.470 12.284 0.000 0.282 152 S C 0.879 175.500 174.600 0.035 0.000 1.338 152 S CA 0.342 58.560 58.200 0.030 0.000 1.045 152 S CB 0.841 64.057 63.200 0.026 0.000 0.873 152 S HN 1.442 nan 8.310 nan 0.000 0.516 153 A N 2.627 125.467 122.820 0.034 0.000 2.445 153 A HA 0.324 12.014 4.320 12.284 0.000 0.242 153 A C 0.208 177.816 177.584 0.041 0.000 1.075 153 A CA -0.080 51.980 52.037 0.040 0.000 0.777 153 A CB 0.062 19.083 19.000 0.035 0.000 1.013 153 A HN 0.596 nan 8.150 nan 0.000 0.493 154 K N 3.166 123.597 120.400 0.051 0.000 2.266 154 K HA 0.417 12.108 4.320 12.284 0.000 0.274 154 K C -2.174 174.456 176.600 0.050 0.000 1.090 154 K CA -2.256 54.060 56.287 0.049 0.000 0.925 154 K CB 0.903 33.438 32.500 0.058 0.000 1.225 154 K HN 0.291 nan 8.250 nan 0.000 0.458 155 P HA -0.200 nan 4.420 nan 0.000 0.218 155 P C 0.923 178.249 177.300 0.043 0.000 1.154 155 P CA 1.488 64.611 63.100 0.037 0.000 0.872 155 P CB 0.215 31.931 31.700 0.026 0.000 0.790 156 G N -1.436 107.383 108.800 0.031 0.000 2.498 156 G HA2 -0.182 11.148 3.960 12.284 0.000 0.219 156 G HA3 -0.182 11.148 3.960 12.284 0.000 0.219 156 G C 1.272 176.203 174.900 0.052 0.000 1.119 156 G CA 0.295 45.402 45.100 0.011 0.000 0.766 156 G HN 0.189 nan 8.290 nan 0.000 0.552 157 L N -0.558 120.721 121.223 0.094 0.000 2.463 157 L HA 0.269 11.980 4.340 12.284 0.000 0.219 157 L C 2.558 179.503 176.870 0.127 0.000 1.088 157 L CA 0.654 55.589 54.840 0.157 0.000 0.849 157 L CB -0.165 42.004 42.059 0.184 0.000 1.012 157 L HN 0.090 nan 8.230 nan 0.000 0.468 158 Q N 0.640 120.496 119.800 0.093 0.000 2.112 158 Q HA -0.249 11.461 4.340 12.284 0.000 0.206 158 Q C 2.024 178.080 176.000 0.094 0.000 0.987 158 Q CA 1.969 57.813 55.803 0.068 0.000 0.858 158 Q CB -0.036 28.736 28.738 0.056 0.000 0.905 158 Q HN 0.506 nan 8.270 nan 0.000 0.420 159 K N -0.627 119.874 120.400 0.168 0.000 2.009 159 K HA -0.143 11.548 4.320 12.284 0.000 0.210 159 K C 2.052 178.867 176.600 0.357 0.000 1.049 159 K CA 1.732 58.189 56.287 0.284 0.000 0.929 159 K CB -1.140 31.601 32.500 0.401 0.000 0.714 159 K HN 0.237 nan 8.250 nan 0.000 0.440 160 V N -0.179 119.882 119.914 0.246 0.000 2.358 160 V HA -0.151 11.340 4.120 12.284 0.000 0.246 160 V C 1.989 178.001 176.094 -0.136 0.000 1.047 160 V CA 1.400 63.654 62.300 -0.076 0.000 1.035 160 V CB -0.408 31.315 31.823 -0.166 0.000 0.658 160 V HN 0.166 nan 8.190 nan 0.000 0.452 161 V N 1.352 121.162 119.914 -0.173 0.000 2.453 161 V HA -0.238 11.253 4.120 12.284 0.000 0.252 161 V C 2.456 178.437 176.094 -0.187 0.000 1.068 161 V CA 2.613 64.717 62.300 -0.327 0.000 1.070 161 V CB -0.899 30.787 31.823 -0.229 0.000 0.664 161 V HN 0.655 nan 8.190 nan 0.000 0.461 162 D N -0.114 120.252 120.400 -0.056 0.000 2.312 162 D HA -0.057 11.954 4.640 12.284 0.000 0.211 162 D C 1.631 177.928 176.300 -0.005 0.000 0.964 162 D CA 1.528 55.517 54.000 -0.019 0.000 0.877 162 D CB 0.220 41.038 40.800 0.030 0.000 0.924 162 D HN 0.588 nan 8.370 nan 0.000 0.515 163 V N -1.771 118.151 119.914 0.013 0.000 3.319 163 V HA 0.142 11.633 4.120 12.284 0.000 0.317 163 V C 1.697 177.779 176.094 -0.019 0.000 1.411 163 V CA -0.156 62.166 62.300 0.036 0.000 1.112 163 V CB 0.076 31.989 31.823 0.149 0.000 1.031 163 V HN -0.131 nan 8.190 nan 0.000 0.448 164 L N 1.324 122.486 121.223 -0.103 0.000 2.127 164 L HA -0.082 11.628 4.340 12.284 0.000 0.211 164 L C 2.171 178.999 176.870 -0.071 0.000 1.089 164 L CA 1.833 56.593 54.840 -0.133 0.000 0.757 164 L CB -0.987 40.900 42.059 -0.286 0.000 0.899 164 L HN 0.370 nan 8.230 nan 0.000 0.434 165 D N -1.322 119.043 120.400 -0.059 0.000 2.263 165 D HA -0.135 11.875 4.640 12.284 0.000 0.208 165 D C 2.264 178.552 176.300 -0.020 0.000 0.971 165 D CA 1.315 55.292 54.000 -0.038 0.000 0.867 165 D CB -0.011 40.770 40.800 -0.031 0.000 0.929 165 D HN 0.468 nan 8.370 nan 0.000 0.492 166 S N 0.307 116.002 115.700 -0.009 0.000 2.515 166 S HA -0.072 11.768 4.470 12.284 0.000 0.231 166 S C 1.494 176.092 174.600 -0.003 0.000 0.987 166 S CA 0.092 58.293 58.200 0.002 0.000 0.936 166 S CB -0.509 62.704 63.200 0.021 0.000 0.766 166 S HN 0.478 nan 8.310 nan 0.000 0.528 167 I N -3.405 117.162 120.570 -0.005 0.000 3.241 167 I HA 0.491 12.031 4.170 12.284 0.000 0.333 167 I C 1.163 177.276 176.117 -0.007 0.000 1.534 167 I CA -0.742 60.553 61.300 -0.007 0.000 0.979 167 I CB 0.423 38.423 38.000 -0.000 0.000 1.497 167 I HN -0.106 nan 8.210 nan 0.000 0.530 168 K N 1.995 122.385 120.400 -0.016 0.000 2.032 168 K HA -0.075 11.616 4.320 12.284 0.000 0.209 168 K C 0.867 177.453 176.600 -0.022 0.000 1.048 168 K CA 2.129 58.403 56.287 -0.022 0.000 0.927 168 K CB 0.026 32.512 32.500 -0.024 0.000 0.712 168 K HN 0.696 nan 8.250 nan 0.000 0.441 169 T N -1.034 113.507 114.554 -0.022 0.000 2.952 169 T HA 0.226 11.946 4.350 12.284 0.000 0.286 169 T C -0.168 174.512 174.700 -0.034 0.000 1.024 169 T CA -1.026 61.060 62.100 -0.024 0.000 1.029 169 T CB 2.150 71.005 68.868 -0.021 0.000 1.094 169 T HN 0.013 nan 8.240 nan 0.000 0.515 170 K N 0.111 120.485 120.400 -0.043 0.000 2.484 170 K HA 0.269 11.959 4.320 12.284 0.000 0.280 170 K C 1.263 177.816 176.600 -0.078 0.000 1.013 170 K CA 1.120 57.362 56.287 -0.074 0.000 1.029 170 K CB -0.417 32.018 32.500 -0.109 0.000 0.902 170 K HN 1.192 nan 8.250 nan 0.000 0.481 171 G N 2.948 111.698 108.800 -0.083 0.000 2.194 171 G HA2 -0.184 11.147 3.960 12.284 0.000 0.236 171 G HA3 -0.184 11.147 3.960 12.284 0.000 0.236 171 G C -0.259 174.606 174.900 -0.058 0.000 0.987 171 G CA -0.074 44.982 45.100 -0.074 0.000 0.635 171 G HN 0.569 nan 8.290 nan 0.000 0.520 172 K N 1.170 121.539 120.400 -0.052 0.000 2.144 172 K HA 0.707 12.397 4.320 12.284 0.000 0.270 172 K C 0.396 176.967 176.600 -0.049 0.000 1.005 172 K CA 0.447 56.709 56.287 -0.042 0.000 0.932 172 K CB 1.584 34.066 32.500 -0.031 0.000 1.021 172 K HN 0.893 nan 8.250 nan 0.000 0.462 173 S N -0.823 114.852 115.700 -0.043 0.000 2.570 173 S HA 0.829 12.669 4.470 12.284 0.000 0.270 173 S C -1.440 173.146 174.600 -0.025 0.000 1.149 173 S CA -1.015 57.154 58.200 -0.051 0.000 0.837 173 S CB 2.028 65.190 63.200 -0.064 0.000 1.124 173 S HN 0.609 nan 8.310 nan 0.000 0.465 174 A N 1.322 124.134 122.820 -0.014 0.000 2.455 174 A HA 0.698 12.389 4.320 12.284 0.000 0.300 174 A C -1.197 176.423 177.584 0.060 0.000 1.040 174 A CA -0.777 51.278 52.037 0.030 0.000 0.697 174 A CB 0.929 19.966 19.000 0.062 0.000 1.265 174 A HN 0.783 nan 8.150 nan 0.000 0.407 175 D N 0.336 120.772 120.400 0.059 0.000 2.449 175 D HA 0.357 12.368 4.640 12.284 0.000 0.236 175 D C -1.025 175.377 176.300 0.170 0.000 1.149 175 D CA 1.498 55.540 54.000 0.069 0.000 0.878 175 D CB 0.516 41.334 40.800 0.029 0.000 1.198 175 D HN 0.382 nan 8.370 nan 0.000 0.446 176 F N 0.491 120.426 119.950 -0.024 0.000 3.588 176 F HA 0.030 11.932 4.527 12.292 0.000 0.396 176 F C 0.754 176.568 175.800 0.023 0.000 1.213 176 F CA -0.363 57.643 58.000 0.009 0.000 1.387 176 F CB 0.618 39.622 39.000 0.006 0.000 2.059 176 F HN 0.228 nan 8.300 nan 0.000 0.754 177 T N -1.159 113.380 114.554 -0.025 0.000 3.107 177 T HA 0.075 11.795 4.350 12.284 0.000 0.249 177 T C 0.705 175.441 174.700 0.059 0.000 1.096 177 T CA 0.724 62.848 62.100 0.040 0.000 1.012 177 T CB -0.556 68.312 68.868 0.001 0.000 0.977 177 T HN 0.649 nan 8.240 nan 0.000 0.527 178 N N -0.083 118.595 118.700 -0.036 0.000 2.328 178 N HA 0.239 12.350 4.740 12.284 0.000 0.247 178 N C -0.531 175.162 175.510 0.304 0.000 1.165 178 N CA -0.861 52.215 53.050 0.043 0.000 0.873 178 N CB -0.117 38.303 38.487 -0.111 0.000 1.125 178 N HN 0.299 nan 8.380 nan 0.000 0.513 179 F N 2.011 122.209 119.950 0.415 0.000 2.404 179 F HA 0.252 12.142 4.527 12.273 0.000 0.359 179 F C -0.196 175.810 175.800 0.343 0.000 1.134 179 F CA -0.952 57.325 58.000 0.463 0.000 1.160 179 F CB 0.472 39.695 39.000 0.372 0.000 1.186 179 F HN 0.017 nan 8.300 nan 0.000 0.526 180 D N 9.073 129.354 120.400 -0.199 0.000 2.380 180 D HA 0.229 12.239 4.640 12.284 0.000 0.230 180 D C -1.609 174.481 176.300 -0.350 0.000 1.154 180 D CA -2.435 51.472 54.000 -0.155 0.000 0.859 180 D CB 1.545 42.302 40.800 -0.072 0.000 1.045 180 D HN 0.290 nan 8.370 nan 0.000 0.495 181 P HA -0.082 nan 4.420 nan 0.000 0.228 181 P C 1.108 178.431 177.300 0.039 0.000 1.151 181 P CA 0.491 63.497 63.100 -0.157 0.000 0.770 181 P CB 0.498 31.920 31.700 -0.463 0.000 0.786 182 R N -0.148 120.399 120.500 0.079 0.000 2.115 182 R HA 0.001 11.712 4.340 12.284 0.000 0.230 182 R C 2.456 178.781 176.300 0.042 0.000 1.111 182 R CA 1.361 57.541 56.100 0.134 0.000 0.976 182 R CB -0.973 29.385 30.300 0.097 0.000 0.870 182 R HN 0.221 nan 8.270 nan 0.000 0.445 183 G N 0.057 108.839 108.800 -0.030 0.000 2.776 183 G HA2 -0.072 11.258 3.960 12.284 0.000 0.209 183 G HA3 -0.072 11.259 3.960 12.284 0.000 0.209 183 G C 1.103 175.989 174.900 -0.022 0.000 1.145 183 G CA 0.112 45.189 45.100 -0.038 0.000 0.791 183 G HN 0.163 nan 8.290 nan 0.000 0.530 184 L N -0.368 120.857 121.223 0.003 0.000 2.638 184 L HA 0.367 12.077 4.340 12.284 0.000 0.232 184 L C 0.729 177.634 176.870 0.057 0.000 1.099 184 L CA -0.205 54.662 54.840 0.045 0.000 0.883 184 L CB 0.100 42.216 42.059 0.096 0.000 1.136 184 L HN 0.050 nan 8.230 nan 0.000 0.492 185 L N 2.065 123.323 121.223 0.058 0.000 2.426 185 L HA 0.211 11.922 4.340 12.284 0.000 0.271 185 L C -1.770 175.111 176.870 0.019 0.000 1.169 185 L CA -1.631 53.234 54.840 0.041 0.000 0.836 185 L CB 0.058 42.135 42.059 0.031 0.000 1.112 185 L HN -0.125 nan 8.230 nan 0.000 0.465 186 P HA 0.135 nan 4.420 nan 0.000 0.289 186 P C 0.016 177.311 177.300 -0.009 0.000 1.299 186 P CA -0.429 62.672 63.100 0.002 0.000 0.766 186 P CB 0.884 32.583 31.700 -0.002 0.000 1.226 187 E N -0.714 119.478 120.200 -0.013 0.000 2.047 187 E HA -0.056 11.665 4.350 12.284 0.000 0.191 187 E C 0.911 177.492 176.600 -0.032 0.000 0.987 187 E CA 1.016 57.404 56.400 -0.020 0.000 0.799 187 E CB -0.204 29.484 29.700 -0.020 0.000 0.752 187 E HN 0.342 nan 8.360 nan 0.000 0.449 188 S N -0.105 115.568 115.700 -0.044 0.000 2.585 188 S HA 0.239 12.080 4.470 12.284 0.000 0.277 188 S C 0.353 174.922 174.600 -0.051 0.000 1.241 188 S CA -0.558 57.605 58.200 -0.062 0.000 1.041 188 S CB 0.736 63.873 63.200 -0.105 0.000 0.987 188 S HN 0.150 nan 8.310 nan 0.000 0.512 189 L N 2.624 123.827 121.223 -0.033 0.000 2.965 189 L HA 0.324 12.035 4.340 12.284 0.000 0.254 189 L C -0.278 176.647 176.870 0.091 0.000 1.220 189 L CA -0.321 54.529 54.840 0.017 0.000 1.023 189 L CB 0.060 42.129 42.059 0.016 0.000 1.355 189 L HN 0.557 nan 8.230 nan 0.000 0.545 190 D N 1.241 121.610 120.400 -0.052 0.000 2.455 190 D HA 0.201 12.211 4.640 12.284 0.000 0.241 190 D C -0.401 175.854 176.300 -0.076 0.000 1.138 190 D CA 0.811 54.725 54.000 -0.144 0.000 0.877 190 D CB 0.639 41.097 40.800 -0.571 0.000 1.187 190 D HN 0.144 nan 8.370 nan 0.000 0.451 191 Y N -1.127 119.149 120.300 -0.041 0.000 2.744 191 Y HA 0.653 12.576 4.550 12.288 0.000 0.330 191 Y C -1.591 174.227 175.900 -0.136 0.000 1.263 191 Y CA -1.429 56.601 58.100 -0.116 0.000 1.065 191 Y CB 1.121 39.569 38.460 -0.019 0.000 1.306 191 Y HN 0.228 nan 8.280 nan 0.000 0.459 192 W N 1.024 122.572 121.300 0.413 0.000 2.761 192 W HA 0.648 12.669 4.660 12.268 0.000 0.340 192 W C -1.363 175.406 176.519 0.417 0.000 1.072 192 W CA -0.764 56.747 57.345 0.276 0.000 1.215 192 W CB 2.592 32.188 29.460 0.227 0.000 1.420 192 W HN 0.671 nan 8.180 nan 0.000 0.519 193 T N 1.670 116.564 114.554 0.566 0.000 2.916 193 T HA 0.750 12.471 4.350 12.284 0.000 0.292 193 T C -1.351 173.625 174.700 0.460 0.000 1.055 193 T CA -0.618 61.748 62.100 0.444 0.000 1.009 193 T CB 2.573 71.639 68.868 0.330 0.000 1.118 193 T HN 0.333 nan 8.240 nan 0.000 0.497 194 Y N -1.178 119.258 120.300 0.227 0.000 2.598 194 Y HA 0.547 12.464 4.550 12.277 0.000 0.333 194 Y C -3.477 172.556 175.900 0.223 0.000 1.196 194 Y CA -2.304 55.907 58.100 0.186 0.000 1.145 194 Y CB 0.400 38.956 38.460 0.160 0.000 1.349 194 Y HN 0.433 nan 8.280 nan 0.000 0.469 195 P HA 0.483 nan 4.420 nan 0.000 0.282 195 P C -0.320 177.077 177.300 0.162 0.000 1.274 195 P CA 0.585 63.737 63.100 0.087 0.000 0.770 195 P CB 1.697 33.470 31.700 0.121 0.000 0.867 196 G N 1.889 110.769 108.800 0.132 0.000 3.137 196 G HA2 0.689 12.019 3.960 12.284 0.000 0.196 196 G HA3 0.689 12.019 3.960 12.284 0.000 0.196 196 G C -0.782 174.296 174.900 0.296 0.000 1.135 196 G CA -0.300 44.992 45.100 0.320 0.000 0.803 196 G HN 0.638 nan 8.290 nan 0.000 0.619 197 S N -1.760 114.197 115.700 0.429 0.000 2.819 197 S HA 0.695 12.536 4.470 12.284 0.000 0.299 197 S C -0.795 174.035 174.600 0.384 0.000 1.192 197 S CA -0.757 57.614 58.200 0.286 0.000 0.847 197 S CB 0.723 64.031 63.200 0.179 0.000 1.224 197 S HN 0.563 nan 8.310 nan 0.000 0.537 198 L N 1.483 122.828 121.223 0.202 0.000 2.417 198 L HA 0.369 12.079 4.340 12.284 0.000 0.268 198 L C 1.623 178.623 176.870 0.217 0.000 1.158 198 L CA 0.067 55.029 54.840 0.203 0.000 0.819 198 L CB 1.107 43.193 42.059 0.045 0.000 1.112 198 L HN 1.089 nan 8.230 nan 0.000 0.458 199 T N -3.106 111.627 114.554 0.299 0.000 3.163 199 T HA 0.104 11.825 4.350 12.284 0.000 0.252 199 T C 0.377 175.213 174.700 0.226 0.000 1.056 199 T CA 0.082 62.348 62.100 0.277 0.000 0.947 199 T CB -0.355 68.696 68.868 0.305 0.000 1.016 199 T HN 0.730 nan 8.240 nan 0.000 0.554 200 T N -1.168 113.333 114.554 -0.089 0.000 2.900 200 T HA 0.627 12.347 4.350 12.284 0.000 0.303 200 T C -3.448 170.602 174.700 -1.082 0.000 1.142 200 T CA -2.211 59.459 62.100 -0.718 0.000 1.007 200 T CB 1.695 70.254 68.868 -0.516 0.000 1.156 200 T HN -0.235 nan 8.240 nan 0.000 0.490 201 P HA 0.099 nan 4.420 nan 0.000 0.264 201 P C -1.644 174.944 177.300 -1.187 0.000 1.179 201 P CA -0.912 61.043 63.100 -1.908 0.000 0.763 201 P CB 0.024 30.103 31.700 -2.701 0.000 0.806 202 P HA 0.021 nan 4.420 nan 0.000 0.247 202 P C 0.305 177.272 177.300 -0.554 0.000 1.225 202 P CA 0.332 62.878 63.100 -0.922 0.000 0.768 202 P CB -0.147 31.394 31.700 -0.263 0.000 1.020 203 L N -2.825 118.111 121.223 -0.478 0.000 3.976 203 L HA -0.210 11.501 4.340 12.284 0.000 0.418 203 L C 0.365 177.193 176.870 -0.071 0.000 1.177 203 L CA 0.041 54.755 54.840 -0.210 0.000 0.968 203 L CB -2.312 39.652 42.059 -0.160 0.000 1.933 203 L HN 0.087 nan 8.230 nan 0.000 0.976 204 L N 0.975 122.151 121.223 -0.077 0.000 2.540 204 L HA -0.013 11.697 4.340 12.284 0.000 0.276 204 L C 1.251 178.128 176.870 0.011 0.000 1.212 204 L CA 0.476 55.297 54.840 -0.031 0.000 0.893 204 L CB 0.141 42.164 42.059 -0.060 0.000 1.138 204 L HN 0.179 nan 8.230 nan 0.000 0.491 205 E N 2.972 123.188 120.200 0.027 0.000 1.979 205 E HA 0.073 11.794 4.350 12.284 0.000 0.285 205 E C 0.278 176.896 176.600 0.030 0.000 1.188 205 E CA -0.241 56.192 56.400 0.056 0.000 1.214 205 E CB 0.049 29.788 29.700 0.066 0.000 1.210 205 E HN 0.727 nan 8.360 nan 0.000 0.477 206 C N -1.215 118.092 119.300 0.011 0.000 3.255 206 C HA 0.396 12.226 4.460 12.284 0.000 0.282 206 C C 0.487 175.467 174.990 -0.015 0.000 1.441 206 C CA -0.660 58.352 59.018 -0.011 0.000 1.785 206 C CB -1.038 26.668 27.740 -0.056 0.000 2.583 206 C HN 0.166 nan 8.230 nan 0.000 0.615 207 V N 1.709 121.598 119.914 -0.042 0.000 2.513 207 V HA 0.489 11.979 4.120 12.284 0.000 0.299 207 V C 0.093 176.056 176.094 -0.219 0.000 1.035 207 V CA 0.273 62.459 62.300 -0.190 0.000 0.889 207 V CB 1.740 33.317 31.823 -0.410 0.000 0.988 207 V HN 0.410 nan 8.190 nan 0.000 0.440 208 T N 4.196 118.574 114.554 -0.293 0.000 2.753 208 T HA 0.330 12.051 4.350 12.284 0.000 0.297 208 T C -0.635 173.834 174.700 -0.385 0.000 0.981 208 T CA -0.038 61.910 62.100 -0.254 0.000 0.956 208 T CB 0.141 68.860 68.868 -0.249 0.000 0.936 208 T HN 0.571 nan 8.240 nan 0.000 0.463 209 W N 3.696 124.774 121.300 -0.370 0.000 2.316 209 W HA 0.574 12.456 4.660 12.036 0.000 0.311 209 W C -0.030 176.374 176.519 -0.192 0.000 1.217 209 W CA -0.719 56.417 57.345 -0.347 0.000 1.199 209 W CB 0.590 29.669 29.460 -0.636 0.000 1.202 209 W HN 0.454 nan 8.180 nan 0.000 0.528 210 I N 4.731 125.357 120.570 0.093 0.000 2.466 210 I HA 0.181 11.722 4.170 12.284 0.000 0.279 210 I C -0.791 175.402 176.117 0.127 0.000 1.033 210 I CA -0.769 60.542 61.300 0.019 0.000 1.123 210 I CB 0.825 38.644 38.000 -0.302 0.000 1.237 210 I HN -0.070 nan 8.210 nan 0.000 0.460 211 V N 6.970 127.030 119.914 0.243 0.000 2.350 211 V HA 0.345 11.835 4.120 12.284 0.000 0.276 211 V C 0.380 176.601 176.094 0.211 0.000 1.028 211 V CA -0.611 61.775 62.300 0.143 0.000 0.860 211 V CB 1.530 33.402 31.823 0.082 0.000 0.990 211 V HN 0.487 nan 8.190 nan 0.000 0.453 212 L N 4.673 125.920 121.223 0.041 0.000 2.410 212 L HA 0.232 11.942 4.340 12.284 0.000 0.273 212 L C 1.689 178.604 176.870 0.076 0.000 1.152 212 L CA 0.038 54.902 54.840 0.041 0.000 0.855 212 L CB 0.565 42.615 42.059 -0.014 0.000 1.129 212 L HN 0.728 nan 8.230 nan 0.000 0.463 213 K N 2.893 123.252 120.400 -0.067 0.000 2.057 213 K HA -0.122 11.569 4.320 12.284 0.000 0.207 213 K C 0.750 177.415 176.600 0.108 0.000 1.049 213 K CA 1.064 57.301 56.287 -0.083 0.000 0.931 213 K CB 0.208 32.332 32.500 -0.626 0.000 0.714 213 K HN 0.633 nan 8.250 nan 0.000 0.440 214 E N 2.207 122.405 120.200 -0.003 0.000 2.194 214 E HA 0.141 11.861 4.350 12.284 0.000 0.284 214 E C -2.393 174.239 176.600 0.054 0.000 1.035 214 E CA -2.552 53.864 56.400 0.027 0.000 0.836 214 E CB 1.002 30.684 29.700 -0.030 0.000 1.070 214 E HN 0.120 nan 8.360 nan 0.000 0.401 215 P HA 0.183 nan 4.420 nan 0.000 0.278 215 P C -0.330 176.997 177.300 0.045 0.000 1.258 215 P CA -0.322 62.797 63.100 0.031 0.000 0.811 215 P CB 0.793 32.472 31.700 -0.034 0.000 1.063 216 I N -2.360 118.234 120.570 0.040 0.000 2.793 216 I HA 0.588 12.129 4.170 12.284 0.000 0.313 216 I C 0.049 176.200 176.117 0.057 0.000 0.998 216 I CA -0.701 60.624 61.300 0.042 0.000 1.140 216 I CB 1.429 39.450 38.000 0.035 0.000 1.327 216 I HN 0.060 nan 8.210 nan 0.000 0.491 217 S N 2.177 117.909 115.700 0.052 0.000 2.565 217 S HA 0.786 12.626 4.470 12.284 0.000 0.290 217 S C -0.468 174.164 174.600 0.053 0.000 1.150 217 S CA -0.606 57.628 58.200 0.057 0.000 1.058 217 S CB 1.667 64.897 63.200 0.049 0.000 1.032 217 S HN 0.662 nan 8.310 nan 0.000 0.510 218 V N 0.488 120.437 119.914 0.057 0.000 2.971 218 V HA 0.798 12.288 4.120 12.284 0.000 0.309 218 V C -0.020 176.109 176.094 0.059 0.000 1.130 218 V CA -1.169 61.168 62.300 0.062 0.000 0.964 218 V CB 1.366 33.229 31.823 0.067 0.000 1.029 218 V HN 0.864 nan 8.190 nan 0.000 0.427 219 S N 1.784 117.519 115.700 0.057 0.000 2.614 219 S HA 0.292 12.133 4.470 12.284 0.000 0.265 219 S C 1.219 175.849 174.600 0.050 0.000 1.303 219 S CA 0.466 58.694 58.200 0.047 0.000 1.000 219 S CB 1.283 64.506 63.200 0.039 0.000 0.935 219 S HN 1.045 nan 8.310 nan 0.000 0.551 220 S N 0.748 116.471 115.700 0.039 0.000 2.370 220 S HA -0.116 11.724 4.470 12.284 0.000 0.226 220 S C 1.710 176.333 174.600 0.038 0.000 1.033 220 S CA 1.666 59.889 58.200 0.038 0.000 1.011 220 S CB -0.737 62.479 63.200 0.028 0.000 0.852 220 S HN 0.806 nan 8.310 nan 0.000 0.457 221 E N 1.199 121.417 120.200 0.030 0.000 2.110 221 E HA -0.111 11.610 4.350 12.284 0.000 0.193 221 E C 2.249 178.860 176.600 0.019 0.000 0.988 221 E CA 1.076 57.487 56.400 0.018 0.000 0.804 221 E CB -0.254 29.451 29.700 0.010 0.000 0.745 221 E HN 0.571 nan 8.360 nan 0.000 0.458 222 Q N -0.072 119.754 119.800 0.043 0.000 2.079 222 Q HA -0.084 11.627 4.340 12.284 0.000 0.200 222 Q C 2.265 178.362 176.000 0.162 0.000 0.974 222 Q CA 1.184 57.029 55.803 0.070 0.000 0.840 222 Q CB -0.082 28.726 28.738 0.116 0.000 0.898 222 Q HN 0.141 nan 8.270 nan 0.000 0.430 223 V N 1.285 121.291 119.914 0.154 0.000 2.255 223 V HA -0.280 11.211 4.120 12.284 0.000 0.247 223 V C 2.201 178.378 176.094 0.138 0.000 1.051 223 V CA 1.670 64.072 62.300 0.170 0.000 1.018 223 V CB -0.480 31.400 31.823 0.095 0.000 0.641 223 V HN 0.356 nan 8.190 nan 0.000 0.445 224 L N -0.580 120.686 121.223 0.072 0.000 2.127 224 L HA -0.204 11.506 4.340 12.284 0.000 0.211 224 L C 2.639 179.514 176.870 0.009 0.000 1.089 224 L CA 1.523 56.386 54.840 0.039 0.000 0.757 224 L CB -0.671 41.401 42.059 0.020 0.000 0.899 224 L HN 0.286 nan 8.230 nan 0.000 0.434 225 K N -0.346 120.033 120.400 -0.035 0.000 2.057 225 K HA -0.114 11.576 4.320 12.284 0.000 0.206 225 K C 2.102 178.596 176.600 -0.176 0.000 1.050 225 K CA 1.414 57.618 56.287 -0.138 0.000 0.935 225 K CB -0.309 32.046 32.500 -0.241 0.000 0.715 225 K HN 0.226 nan 8.250 nan 0.000 0.439 226 F N 1.376 121.270 119.950 -0.092 0.000 2.293 226 F HA -0.091 11.822 4.527 12.311 0.000 0.300 226 F C 2.297 178.047 175.800 -0.083 0.000 1.086 226 F CA 0.964 58.894 58.000 -0.118 0.000 1.375 226 F CB 0.068 38.985 39.000 -0.138 0.000 1.045 226 F HN -0.055 nan 8.300 nan 0.000 0.516 227 R N -0.043 120.523 120.500 0.109 0.000 2.307 227 R HA -0.039 11.672 4.340 12.284 0.000 0.199 227 R C 1.505 177.800 176.300 -0.007 0.000 1.000 227 R CA 0.512 56.639 56.100 0.045 0.000 1.023 227 R CB -0.127 30.203 30.300 0.049 0.000 0.908 227 R HN 0.250 nan 8.270 nan 0.000 0.473 228 K N 0.355 120.743 120.400 -0.021 0.000 2.426 228 K HA 0.125 11.815 4.320 12.284 0.000 0.193 228 K C 0.368 176.936 176.600 -0.053 0.000 1.028 228 K CA 0.031 56.295 56.287 -0.039 0.000 1.047 228 K CB 0.263 32.736 32.500 -0.045 0.000 0.821 228 K HN 0.057 nan 8.250 nan 0.000 0.513 229 L N 1.236 122.424 121.223 -0.057 0.000 2.476 229 L HA 0.021 11.731 4.340 12.284 0.000 0.264 229 L C 0.087 176.888 176.870 -0.114 0.000 1.224 229 L CA 0.146 54.948 54.840 -0.063 0.000 0.821 229 L CB 0.330 42.376 42.059 -0.022 0.000 1.101 229 L HN 0.149 nan 8.230 nan 0.000 0.488 230 N N -0.193 118.450 118.700 -0.095 0.000 2.314 230 N HA 0.260 12.370 4.740 12.284 0.000 0.304 230 N C -0.033 175.440 175.510 -0.062 0.000 1.073 230 N CA -0.732 52.265 53.050 -0.087 0.000 0.822 230 N CB 1.669 40.144 38.487 -0.020 0.000 1.280 230 N HN 0.362 nan 8.380 nan 0.000 0.489 231 F N 0.806 120.761 119.950 0.008 0.000 2.206 231 F HA -0.049 11.842 4.527 12.274 0.000 0.298 231 F C 1.735 177.493 175.800 -0.071 0.000 1.090 231 F CA 0.397 58.384 58.000 -0.023 0.000 1.323 231 F CB -0.309 38.705 39.000 0.023 0.000 1.028 231 F HN 0.512 nan 8.300 nan 0.000 0.492 232 N N 0.669 119.465 118.700 0.160 0.000 2.326 232 N HA 0.156 12.267 4.740 12.284 0.000 0.239 232 N C 0.462 175.976 175.510 0.006 0.000 1.301 232 N CA 0.482 53.567 53.050 0.059 0.000 0.909 232 N CB 0.553 39.078 38.487 0.063 0.000 1.156 232 N HN 0.127 nan 8.380 nan 0.000 0.462 233 G N -0.982 107.808 108.800 -0.017 0.000 2.531 233 G HA2 0.180 11.510 3.960 12.284 0.000 0.313 233 G HA3 0.180 11.510 3.960 12.284 0.000 0.313 233 G C -0.665 174.224 174.900 -0.017 0.000 1.238 233 G CA -0.633 44.449 45.100 -0.031 0.000 0.994 233 G HN 0.711 nan 8.290 nan 0.000 0.493 234 E N -0.802 119.386 120.200 -0.021 0.000 2.452 234 E HA 0.325 12.046 4.350 12.284 0.000 0.261 234 E C 1.389 177.983 176.600 -0.010 0.000 0.987 234 E CA 1.245 57.637 56.400 -0.014 0.000 0.926 234 E CB 0.227 29.917 29.700 -0.017 0.000 0.934 234 E HN 0.959 nan 8.360 nan 0.000 0.452 235 G N 3.558 112.355 108.800 -0.005 0.000 2.284 235 G HA2 -0.301 11.030 3.960 12.284 0.000 0.247 235 G HA3 -0.301 11.030 3.960 12.284 0.000 0.247 235 G C 0.008 174.909 174.900 0.003 0.000 1.012 235 G CA 0.438 45.536 45.100 -0.002 0.000 0.618 235 G HN 0.615 nan 8.290 nan 0.000 0.521 236 E N 1.607 121.810 120.200 0.004 0.000 2.345 236 E HA 0.452 12.172 4.350 12.284 0.000 0.259 236 E C -2.447 174.165 176.600 0.021 0.000 1.117 236 E CA -1.805 54.603 56.400 0.013 0.000 0.913 236 E CB 0.379 30.087 29.700 0.013 0.000 1.057 236 E HN 0.183 nan 8.360 nan 0.000 0.432 237 P HA -0.035 nan 4.420 nan 0.000 0.268 237 P C -0.640 176.687 177.300 0.045 0.000 1.204 237 P CA 0.153 63.274 63.100 0.035 0.000 0.768 237 P CB 0.361 32.085 31.700 0.040 0.000 0.842 238 E N 2.460 122.684 120.200 0.040 0.000 2.417 238 E HA -0.009 11.711 4.350 12.284 0.000 0.261 238 E C -0.657 175.985 176.600 0.069 0.000 1.000 238 E CA 0.148 56.575 56.400 0.044 0.000 0.919 238 E CB 0.183 29.901 29.700 0.028 0.000 0.955 238 E HN 0.340 nan 8.360 nan 0.000 0.455 239 E N 4.621 124.876 120.200 0.092 0.000 2.279 239 E HA 0.216 11.936 4.350 12.284 0.000 0.252 239 E C -0.771 175.891 176.600 0.102 0.000 0.894 239 E CA -0.476 56.017 56.400 0.155 0.000 0.785 239 E CB 1.069 30.922 29.700 0.256 0.000 1.237 239 E HN 0.550 nan 8.360 nan 0.000 0.418 240 L N 3.017 124.265 121.223 0.041 0.000 2.514 240 L HA 0.108 11.818 4.340 12.284 0.000 0.280 240 L C 0.826 177.483 176.870 -0.355 0.000 1.223 240 L CA 0.470 55.258 54.840 -0.087 0.000 0.864 240 L CB 0.243 42.285 42.059 -0.028 0.000 1.118 240 L HN 0.547 nan 8.230 nan 0.000 0.494 241 M N 5.525 124.771 119.600 -0.589 0.000 3.436 241 M HA 0.243 12.093 4.480 12.284 0.000 0.240 241 M C -0.668 175.330 176.300 -0.502 0.000 1.469 241 M CA -0.377 54.215 55.300 -1.180 0.000 1.622 241 M CB -0.213 31.933 32.600 -0.757 0.000 1.098 241 M HN 0.448 nan 8.290 nan 0.000 0.568 242 V N -0.757 119.009 119.914 -0.247 0.000 2.914 242 V HA 0.603 12.094 4.120 12.284 0.000 0.314 242 V C -0.213 176.000 176.094 0.199 0.000 1.084 242 V CA -0.812 61.513 62.300 0.041 0.000 0.963 242 V CB 1.891 33.760 31.823 0.078 0.000 1.025 242 V HN 0.640 nan 8.190 nan 0.000 0.432 243 D N 2.277 122.842 120.400 0.276 0.000 2.716 243 D HA -0.148 11.862 4.640 12.284 0.000 0.239 243 D C 0.146 176.397 176.300 -0.082 0.000 1.125 243 D CA 1.320 55.479 54.000 0.266 0.000 0.681 243 D CB -0.961 39.946 40.800 0.177 0.000 1.070 243 D HN 1.069 nan 8.370 nan 0.000 0.432 244 N N 0.449 119.145 118.700 -0.006 0.000 2.994 244 N HA 0.088 12.199 4.740 12.284 0.000 0.306 244 N C -0.117 175.206 175.510 -0.311 0.000 1.348 244 N CA -0.573 52.072 53.050 -0.675 0.000 1.109 244 N CB -0.403 38.032 38.487 -0.086 0.000 1.415 244 N HN 0.418 nan 8.380 nan 0.000 0.529 245 W N -0.456 120.769 121.300 -0.126 0.000 2.844 245 W HA 0.536 12.554 4.660 12.263 0.000 0.340 245 W C -0.536 176.134 176.519 0.252 0.000 1.093 245 W CA -1.045 56.390 57.345 0.149 0.000 1.212 245 W CB 0.833 30.355 29.460 0.103 0.000 1.422 245 W HN -0.137 nan 8.180 nan 0.000 0.515 246 R N 4.049 124.814 120.500 0.442 0.000 2.312 246 R HA 0.377 12.088 4.340 12.284 0.000 0.311 246 R C -2.107 174.355 176.300 0.270 0.000 1.004 246 R CA -1.543 54.698 56.100 0.235 0.000 0.902 246 R CB 1.399 31.849 30.300 0.249 0.000 1.073 246 R HN 0.165 nan 8.270 nan 0.000 0.457 247 P HA 0.041 nan 4.420 nan 0.000 0.273 247 P C -0.914 176.435 177.300 0.082 0.000 1.250 247 P CA -0.296 62.957 63.100 0.255 0.000 0.793 247 P CB 0.502 32.297 31.700 0.159 0.000 1.011 248 A N 1.859 124.706 122.820 0.045 0.000 2.546 248 A HA 0.081 11.772 4.320 12.284 0.000 0.243 248 A C 0.563 178.117 177.584 -0.049 0.000 1.063 248 A CA 0.229 52.239 52.037 -0.045 0.000 0.757 248 A CB -0.507 18.457 19.000 -0.060 0.000 0.991 248 A HN 0.423 nan 8.150 nan 0.000 0.503 249 Q N 1.151 120.911 119.800 -0.067 0.000 2.195 249 Q HA 0.471 12.182 4.340 12.284 0.000 0.250 249 Q C -2.479 173.488 176.000 -0.056 0.000 0.988 249 Q CA -2.111 53.663 55.803 -0.048 0.000 0.911 249 Q CB -0.012 28.714 28.738 -0.020 0.000 1.258 249 Q HN 0.492 nan 8.270 nan 0.000 0.475 250 P HA -0.012 nan 4.420 nan 0.000 0.267 250 P C 0.502 177.777 177.300 -0.042 0.000 1.205 250 P CA -0.119 62.955 63.100 -0.043 0.000 0.765 250 P CB 0.447 32.129 31.700 -0.030 0.000 0.828 251 L N 3.586 124.771 121.223 -0.063 0.000 2.141 251 L HA -0.066 11.645 4.340 12.284 0.000 0.209 251 L C 0.633 177.490 176.870 -0.021 0.000 1.094 251 L CA 1.356 56.155 54.840 -0.069 0.000 0.763 251 L CB -0.852 41.146 42.059 -0.102 0.000 0.908 251 L HN 0.346 nan 8.230 nan 0.000 0.437 252 K N 1.481 121.871 120.400 -0.018 0.000 3.257 252 K HA -0.271 11.419 4.320 12.284 0.000 0.270 252 K C 0.135 176.739 176.600 0.006 0.000 0.984 252 K CA 0.793 57.079 56.287 -0.001 0.000 0.739 252 K CB -2.270 30.238 32.500 0.015 0.000 1.351 252 K HN 0.679 nan 8.250 nan 0.000 0.463 253 N N -1.472 117.225 118.700 -0.005 0.000 2.713 253 N HA -0.212 11.899 4.740 12.284 0.000 0.251 253 N C 0.088 175.607 175.510 0.015 0.000 1.117 253 N CA 1.401 54.451 53.050 0.001 0.000 0.770 253 N CB -0.648 37.843 38.487 0.006 0.000 1.137 253 N HN 0.537 nan 8.380 nan 0.000 0.566 254 R N 0.715 121.228 120.500 0.022 0.000 2.679 254 R HA 0.221 11.932 4.340 12.284 0.000 0.269 254 R C 0.602 176.926 176.300 0.040 0.000 1.076 254 R CA 0.087 56.220 56.100 0.056 0.000 1.160 254 R CB 0.608 30.970 30.300 0.104 0.000 1.054 254 R HN 0.173 nan 8.270 nan 0.000 0.507 255 Q N 1.728 121.568 119.800 0.067 0.000 2.290 255 Q HA 0.322 12.032 4.340 12.284 0.000 0.259 255 Q C -0.680 175.376 176.000 0.093 0.000 0.941 255 Q CA -0.322 55.514 55.803 0.055 0.000 0.912 255 Q CB 1.525 30.292 28.738 0.049 0.000 1.244 255 Q HN 0.426 nan 8.270 nan 0.000 0.441 256 I N 3.765 124.369 120.570 0.057 0.000 2.304 256 I HA 0.249 11.790 4.170 12.284 0.000 0.291 256 I C -0.143 176.050 176.117 0.126 0.000 1.018 256 I CA -0.700 60.663 61.300 0.105 0.000 1.260 256 I CB 0.665 38.652 38.000 -0.021 0.000 1.390 256 I HN 0.227 nan 8.210 nan 0.000 0.475 257 K N 5.185 125.689 120.400 0.174 0.000 2.156 257 K HA 0.684 12.374 4.320 12.284 0.000 0.271 257 K C -0.423 176.243 176.600 0.110 0.000 0.995 257 K CA -0.499 55.846 56.287 0.097 0.000 0.890 257 K CB 2.080 34.609 32.500 0.047 0.000 1.073 257 K HN 0.650 nan 8.250 nan 0.000 0.454 258 A N 1.011 123.796 122.820 -0.058 0.000 2.312 258 A HA 0.333 12.023 4.320 12.284 0.000 0.326 258 A C 0.905 178.205 177.584 -0.474 0.000 1.172 258 A CA -0.324 51.484 52.037 -0.382 0.000 0.821 258 A CB 0.568 19.181 19.000 -0.645 0.000 1.166 258 A HN 0.726 nan 8.150 nan 0.000 0.493 259 S N 0.603 115.907 115.700 -0.661 0.000 2.548 259 S HA 0.282 12.123 4.470 12.284 0.000 0.215 259 S C 0.103 174.685 174.600 -0.030 0.000 0.976 259 S CA 0.034 57.942 58.200 -0.486 0.000 0.908 259 S CB -0.644 61.889 63.200 -1.112 0.000 0.781 259 S HN 0.929 nan 8.310 nan 0.000 0.519 260 F N -0.000 119.920 119.950 -0.049 0.000 2.561 260 F HA 0.763 12.658 4.527 12.279 0.000 0.321 260 F C -0.013 175.727 175.800 -0.100 0.000 1.065 260 F CA -1.685 56.277 58.000 -0.063 0.000 0.934 260 F CB 0.989 39.888 39.000 -0.169 0.000 1.215 260 F HN -0.326 nan 8.300 nan 0.000 0.471 261 K N 0.000 120.236 120.400 -0.273 0.000 2.780 261 K HA 0.000 11.691 4.320 12.284 0.000 0.191 261 K CA 0.000 56.022 56.287 -0.441 0.000 0.838 261 K CB 0.000 32.189 32.500 -0.518 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543